NP-MRD: Showing NP-Card for D-Phe-L-Val-D-Val-L-Tyr (NP0008688)

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Record Information

Version

2.0

Created at

2020-12-09 06:13:19 UTC

Updated at

2021-07-15 17:01:08 UTC

NP-MRD ID

NP0008688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

D-Phe-L-Val-D-Val-L-Tyr

Provided By

NPAtlas

Description

D-Phe-L-Val-D-Val-L-Tyr belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. D-Phe-L-Val-D-Val-L-Tyr is found in Penicillium canescens. D-Phe-L-Val-D-Val-L-Tyr was first documented in 2009 (PMID: 19697335). Based on a literature review very few articles have been published on D-Phe-L-Val-D-Val-L-Tyr.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119573D          

 76 77  0  0  0  0            999 V2000
    1.8191   -3.3843   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -2.4069   -0.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1589   -1.0333   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6398    0.9299   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    1.1631   -2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.8602   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9888    2.8985   -1.3133 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.9533    1.0503   -0.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 20 36  1  0
 36 37  1  0
 36 38  1  0
 16 11  1  0
 32 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  3 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  6
  5 47  1  0
  8 48  1  1
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 19 58  1  0
 20 59  1  1
 23 60  1  0
 24 61  1  6
 25 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 35 69  1  0
 36 70  1  6
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END


  Mrv1652307012119573D          

 76 77  0  0  0  0            999 V2000
    1.8191   -3.3843   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -2.4069   -0.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3881   -2.9273    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.0333   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2133   -0.1785   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.9299   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    1.1631   -2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.8602   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9888    2.8985   -1.3133 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.9533    1.0503   -0.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9646    2.0121    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    2.6411   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    3.5578   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    3.8454    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0400    3.2184    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856    2.3043    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.9920    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -0.4033    1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -1.5939   -0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.5502    0.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3719   -0.7078    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -0.2421   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.3839    0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.4589    0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8076   -0.3078   -0.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7792    0.5443   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424    0.7374   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6700    1.5139   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6717    2.1274   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6396    2.9231   -2.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    1.9353   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832    1.1606   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    1.6012    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    1.6896    2.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    2.6189    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.9546    1.2035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8723   -3.1038    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -3.7910    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -4.2227   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.8606   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -3.8737   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -2.2678   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -2.6452    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.4499    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -4.0323    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -0.6422   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -0.3942    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    2.3236    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    3.6206   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    2.5374   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.2739    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    0.5121   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    2.4026   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    4.0567   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6365    4.5698    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    3.4518    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    1.8002    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.0937   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.0514    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -0.7273    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.7986   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -0.6839    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -1.2032   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604    0.2632   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654    1.6815   -3.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5287    2.5295   -3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4795    2.3967   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8511    1.0330    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    3.2522    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -3.3997    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -4.1723    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -2.4935    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -3.0846    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -3.9496    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -3.2909    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -4.7957    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 16 11  1  0  0  0  0
 32 26  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  6  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  6  0  0  0
  5 47  1  0  0  0  0
  8 48  1  1  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  1  0  0  0
 23 60  1  0  0  0  0
 24 61  1  6  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  6  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O6/c1-16(2)23(26(35)30-22(28(37)38)15-19-10-12-20(33)13-11-19)32-27(36)24(17(3)4)31-25(34)21(29)14-18-8-6-5-7-9-18/h5-13,16-17,21-24,33H,14-15,29H2,1-4H3,(H,30,35)(H,31,34)(H,32,36)(H,37,38)/t21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
LUVNTPPXXIXEDW-QPXUXIHVSA-N

> <FORMULA>
C28H38N4O6

> <MOLECULAR_WEIGHT>
526.634

> <EXACT_MASS>
526.27913496

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.653419255134736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-phenylpropanamido]-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.32795612036431476

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510585366464605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.375042088151447

> <JCHEM_PKA_STRONGEST_BASIC>
7.7018649844932

> <JCHEM_POLAR_SURFACE_AREA>
170.84999999999997

> <JCHEM_REFRACTIVITY>
141.5996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-phenylpropanamido]-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
    1.8191   -3.3843   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -2.4069   -0.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3881   -2.9273    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.0333   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2133   -0.1785   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.9299   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    1.1631   -2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.8602   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9888    2.8985   -1.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    1.0503   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646    2.0121    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    2.6411   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    3.5578   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    3.8454    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0400    3.2184    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856    2.3043    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.9920    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -0.4033    1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -1.5939   -0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.5502    0.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3719   -0.7078    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -0.2421   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.3839    0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.4589    0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8076   -0.3078   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792    0.5443   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424    0.7374   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6700    1.5139   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6717    2.1274   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6396    2.9231   -2.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    1.9353   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832    1.1606   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    1.6012    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    1.6896    2.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    2.6189    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.9546    1.2035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8723   -3.1038    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -3.7910    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -4.2227   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.8606   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -3.8737   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -2.2678   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -2.6452    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.4499    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -4.0323    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -0.6422   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -0.3942    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    2.3236    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    3.6206   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    2.5374   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.2739    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    0.5121   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    2.4026   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    4.0567   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6365    4.5698    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    3.4518    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    1.8002    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.0937   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.0514    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -0.7273    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.7986   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -0.6839    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -1.2032   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604    0.2632   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654    1.6815   -3.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5287    2.5295   -3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4795    2.3967   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8511    1.0330    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    3.2522    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -3.3997    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -4.1723    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -2.4935    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -3.0846    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -3.9496    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -3.2909    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -4.7957    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 20 36  1  0
 36 37  1  0
 36 38  1  0
 16 11  1  0
 32 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  3 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  6
  5 47  1  0
  8 48  1  1
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 19 58  1  0
 20 59  1  1
 23 60  1  0
 24 61  1  6
 25 62  1  0
 25 63  1  0
 27 64  1  0
 28 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 35 69  1  0
 36 70  1  6
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.819  -3.384  -1.523  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.770  -2.407  -0.910  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.388  -2.927   0.372  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.159  -1.033  -0.707  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.213  -0.179  -0.112  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.640   0.930  -0.870  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.132   1.163  -2.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.691   1.860  -0.375  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.989   2.898  -1.313  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.953   1.050  -0.090  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.965   2.012   0.393  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.808   2.641  -0.492  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.767   3.558  -0.046  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.882   3.845   1.296  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.040   3.218   2.186  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.086   2.304   1.725  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.039  -0.992   0.221  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.148  -0.403   1.325  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.199  -1.594  -0.064  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.327  -1.550   0.887  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.372  -0.708   0.281  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.163  -0.242  -0.868  0.00  0.00           O+0
HETATM   23  N   UNK     0      -3.592  -0.384   0.902  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.551   0.459   0.213  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.808  -0.308  -0.110  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.779   0.544  -0.796  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.742   0.737  -2.176  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.670   1.514  -2.825  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.672   2.127  -2.112  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.640   2.923  -2.702  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.705   1.935  -0.753  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.783   1.161  -0.093  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.830   1.601   1.095  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.335   1.690   2.246  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.653   2.619   0.667  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.745  -2.955   1.204  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.872  -3.104   2.156  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.537  -3.791   1.624  0.00  0.00           C+0
HETATM   39  H   UNK     0       2.382  -4.223  -2.047  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.303  -2.861  -2.369  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.130  -3.874  -0.837  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.615  -2.268  -1.620  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.438  -2.645   0.507  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.792  -2.450   1.198  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.318  -4.032   0.449  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.847  -0.642  -1.690  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.613  -0.394   0.816  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.289   2.324   0.546  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.261   3.621  -1.375  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.295   2.537  -2.245  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.752   0.274   0.684  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.244   0.512  -1.009  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.707   2.403  -1.555  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.434   4.057  -0.728  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.636   4.570   1.643  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.137   3.452   3.230  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.416   1.800   2.409  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.407  -2.094  -0.945  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.029  -1.051   1.831  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.817  -0.727   1.841  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.098   0.799  -0.756  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.228  -0.684   0.858  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.519  -1.203  -0.734  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.960   0.263  -2.772  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.665   1.682  -3.901  0.00  0.00           H+0
HETATM   66  H   UNK     0     -10.529   2.530  -3.047  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.479   2.397  -0.127  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.851   1.033   0.991  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.138   3.252   1.282  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.081  -3.400   0.220  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.809  -4.172   2.541  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.824  -2.494   3.062  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.832  -3.085   1.609  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.649  -3.950   2.727  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.406  -3.291   1.370  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.615  -4.796   1.167  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4   42                                             
CONECT    3    2   43   44   45                                             
CONECT    4    2    5   17   46                                             
CONECT    5    4    6   47                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   48                                             
CONECT    9    8   49   50                                                  
CONECT   10    8   11   51   52                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   53                                                  
CONECT   13   12   14   54                                                  
CONECT   14   13   15   55                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15   11   57                                                  
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   58                                                  
CONECT   20   19   21   36   59                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   60                                                  
CONECT   24   23   25   33   61                                             
CONECT   25   24   26   62   63                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28   64                                                  
CONECT   28   27   29   65                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   66                                                       
CONECT   31   29   32   67                                                  
CONECT   32   31   26   68                                                  
CONECT   33   24   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   69                                                       
CONECT   36   20   37   38   70                                             
CONECT   37   36   71   72   73                                             
CONECT   38   36   74   75   76                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

RDKit          3D

76 77  0  0  0  0  0  0  0  0999 V2000
    1.8191   -3.3843   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -2.4069   -0.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3881   -2.9273    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.0333   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2133   -0.1785   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.9299   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    1.1631   -2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.8602   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9888    2.8985   -1.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    1.0503   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646    2.0121    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    2.6411   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    3.5578   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    3.8454    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0400    3.2184    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856    2.3043    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.9920    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -0.4033    1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -1.5939   -0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.5502    0.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3719   -0.7078    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -0.2421   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -0.3839    0.9019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.4589    0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8076   -0.3078   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792    0.5443   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424    0.7374   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6700    1.5139   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6717    2.1274   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6396    2.9231   -2.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    1.9353   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832    1.1606   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    1.6012    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    1.6896    2.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    2.6189    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.9546    1.2035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8723   -3.1038    2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -3.7910    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -4.2227   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.8606   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -3.8737   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -2.2678   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -2.6452    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.4499    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -4.0323    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -0.6422   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -0.3942    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    2.3236    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    3.6206   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    2.5374   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.2739    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    0.5121   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    2.4026   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    4.0567   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6365    4.5698    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    3.4518    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    1.8002    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.0937   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.0514    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -0.7273    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.7986   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -0.6839    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -1.2032   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604    0.2632   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654    1.6815   -3.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5287    2.5295   -3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4795    2.3967   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8511    1.0330    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    3.2522    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -3.3997    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -4.1723    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -2.4935    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -3.0846    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -3.9496    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -3.2909    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -4.7957    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
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  8 10  1  0
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 16 11  1  0
 32 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  3 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  6
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  8 48  1  1
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 38 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₂₈H₃₈N₄O₆

Average Mass

526.6340 Da

Monoisotopic Mass

526.27913 Da

IUPAC Name

(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-phenylpropanamido]-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-phenylpropanamido]-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C28H38N4O6/c1-16(2)23(26(35)30-22(28(37)38)15-19-10-12-20(33)13-11-19)32-27(36)24(17(3)4)31-25(34)21(29)14-18-8-6-5-7-9-18/h5-13,16-17,21-24,33H,14-15,29H2,1-4H3,(H,30,35)(H,31,34)(H,32,36)(H,37,38)/t21-,22+,23-,24+/m1/s1

InChI Key

LUVNTPPXXIXEDW-QPXUXIHVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium canescens	NPAtlas	19697335

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
N-acyl-amine
Benzenoid
Fatty acyl
Fatty amide
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Primary aliphatic amine
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.08	ALOGPS
logP	0.33	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	170.85 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	141.6 m³·mol⁻¹	ChemAxon
Polarizability	57.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000294

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44551275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bertinetti BV, Pena NI, Cabrera GM: An antifungal tetrapeptide from the culture of Penicillium canescens. Chem Biodivers. 2009 Aug;6(8):1178-84. doi: 10.1002/cbdv.200800336. [PubMed:19697335 ]

Showing NP-Card for D-Phe-L-Val-D-Val-L-Tyr (NP0008688)

MOL for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)

3D MOL for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)

3D SDF for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)

3D-SDF for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)

PDB for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)

3D PDB for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)

SMILES for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)

INCHI for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)

Structure for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)

3D Structure for NP0008688 (D-Phe-L-Val-D-Val-L-Tyr)