NP-MRD: Showing NP-Card for Simplicilliumtide E (NP0043978)

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Record Information

Version

1.0

Created at

2021-06-22 17:43:45 UTC

Updated at

2021-06-22 17:43:45 UTC

NP-MRD ID

NP0043978

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Simplicilliumtide E

Description

(2R)-2-[(2S,3R)-2-[(1-hydroxyethylidene)amino]-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)-N-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]propanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Simplicilliumtide E is found in Simplicillium obclavatum. It was first documented in 2016 (Liang, et al.). Based on a literature review very few articles have been published on (2R)-2-[(2S,3R)-2-[(1-hydroxyethylidene)amino]-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)-N-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119432D          

 34 34  0  0  1  0            999 V2000
    9.8088    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8733    2.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2497    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174    1.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9378    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819    0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056   -0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.1573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8465   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433   -0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347    1.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992    0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    0.9675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1315    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637    3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0401   -0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765    2.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    0.6974    0.0000 C   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
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  5 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

NP0043978
     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
    2.8860   -4.4740   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -3.0346   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306222119432D          

 34 34  0  0  1  0            999 V2000
    9.8088    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3142    1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4056   -0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0043978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@H](NC(C)=O)C(=O)N(C)[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H39N3O6/c1-8-16(4)22(26-17(5)29)24(32)28(6)21(14-18-9-11-19(30)12-10-18)23(31)27-20(13-15(2)3)25(33)34-7/h9-12,15-16,20-22,30H,8,13-14H2,1-7H3,(H,26,29)(H,27,31)/t16-,20+,21-,22+/m1/s1

> <INCHI_KEY>
USCBZDVDPQNLLA-ZJMJOCHXSA-N

> <FORMULA>
C25H39N3O6

> <MOLECULAR_WEIGHT>
477.602

> <EXACT_MASS>
477.283885988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.03642673645163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[(2R)-2-[(2S,3R)-2-acetamido-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.475602503999998

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.309918511619372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502839690462823

> <JCHEM_PKA_STRONGEST_BASIC>
-1.597722524164646

> <JCHEM_POLAR_SURFACE_AREA>
125.04000000000002

> <JCHEM_REFRACTIVITY>
128.07179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-[(2R)-2-[(2S,3R)-2-acetamido-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043978
     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
    2.8860   -4.4740   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -3.0346   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -2.2959    0.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1280   -2.9487    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -0.8064   -0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6791   -0.3414    1.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    0.2256    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.6889    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    0.3472   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.0810   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    0.2792    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.2463   -1.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -0.1288   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.9586   -1.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8507    2.3301   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    3.1094   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    3.1109    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    3.8227    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    4.5761   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    5.3054   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    4.5805   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    3.8641   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    0.1244   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.8797    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.3707   -0.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -0.5015    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4834    0.4215    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.2313    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -0.8542    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857    0.7568    2.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.1167   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -0.3835   -1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647   -2.3919   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -2.9231   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -4.8511   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -5.1534   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -4.5692    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -3.0494   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804   -2.6471   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -2.4485    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -3.7390    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -2.2066    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -3.4376   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.6256   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -0.4671    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    0.8518    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315    1.5756    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989   -0.1539    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.6393   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -1.1407   -2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.0308   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    1.0899   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.9123   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    2.3095    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    2.5280    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    3.8280    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    6.2634    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    5.1884   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    3.9109   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    1.1643   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.2901    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    1.2749    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.9479    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.0355    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -0.5346    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -1.9617    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -0.5491   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    0.1480    3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    1.2448    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    1.4927    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -4.0051   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -2.8385   -3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -2.4227   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 22 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  1
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  6
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  6
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 25 60  1  0
 26 61  1  1
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      18.310   6.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.019   4.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.564   4.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.399   5.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.272   2.814   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.817   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.653   3.318   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.526   0.798   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      15.690  -0.210   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.071   0.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.780  -1.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.325  -1.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.034  -3.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.579  -3.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.415  -2.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.706  -1.219   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.161  -0.714   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.959  -3.235   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.907   1.302   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.198   2.814   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      10.452   0.798   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.288   1.806   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.579   3.318   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.415   4.326   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.959   3.822   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.706   5.839   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.833   1.302   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.541  -0.210   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.213   1.806   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      17.437   1.806   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      18.892   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.183   3.822   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.056   1.302   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    NP0043978
HETATM    1  C1  UNL     1       2.886  -4.474  -0.431  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.035  -3.035  -0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.773  -2.296   0.169  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.128  -2.949   0.338  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.919  -0.806  -0.046  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.679  -0.341   1.134  1.00  0.00           N  
HETATM    7  C6  UNL     1       5.953   0.226   1.028  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.707   0.689   2.215  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.477   0.347  -0.107  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.667  -0.081  -0.038  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.183   0.279   1.077  1.00  0.00           O  
HETATM   12  N2  UNL     1       1.960   0.246  -1.211  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.511  -0.129  -2.494  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.674   0.959  -1.155  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.851   2.330  -0.591  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.400   3.109  -0.487  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.146   3.111   0.696  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.308   3.823   0.822  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.801   4.576  -0.216  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.981   5.305  -0.102  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.061   4.580  -1.401  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.890   3.864  -1.532  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.355   0.124  -0.511  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.013  -0.880   0.151  1.00  0.00           O  
HETATM   25  N3  UNL     1      -1.742   0.371  -0.587  1.00  0.00           N  
HETATM   26  C19 UNL     1      -2.737  -0.501   0.077  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.483   0.422   0.988  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.547  -0.231   1.794  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.659  -0.854   1.040  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.086   0.757   2.837  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.566  -1.117  -0.968  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.856  -0.383  -1.977  1.00  0.00           O  
HETATM   33  O6  UNL     1      -4.065  -2.392  -0.994  1.00  0.00           O  
HETATM   34  C25 UNL     1      -4.854  -2.923  -2.038  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.846  -4.851  -0.542  1.00  0.00           H  
HETATM   36  H2  UNL     1       3.573  -5.153  -0.984  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.153  -4.569   0.639  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.566  -3.049  -1.860  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.980  -2.647  -0.988  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.236  -2.449   1.140  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.083  -3.739   1.123  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.849  -2.207   0.686  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.451  -3.438  -0.623  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.584  -0.626  -0.900  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.197  -0.467   2.048  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.000   0.852   3.074  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.332   1.576   2.020  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.399  -0.154   2.502  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.092   0.639  -3.225  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.200  -1.141  -2.826  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.600   0.031  -2.457  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.352   1.090  -2.222  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.507   2.912  -1.278  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.286   2.310   0.446  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.775   2.528   1.513  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.899   3.828   1.748  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.877   6.263   0.234  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.477   5.188  -2.209  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.361   3.911  -2.484  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.099   1.164  -1.122  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.188  -1.290   0.587  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.926   1.275   0.371  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.778   0.948   1.691  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.023  -1.036   2.396  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.625  -0.535   1.549  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.605  -1.962   1.115  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.733  -0.549  -0.005  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.657   0.148   3.561  1.00  0.00           H  
HETATM   69  H35 UNL     1      -4.212   1.245   3.290  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.715   1.493   2.290  1.00  0.00           H  
HETATM   71  H37 UNL     1      -5.014  -4.005  -1.852  1.00  0.00           H  
HETATM   72  H38 UNL     1      -4.361  -2.838  -3.033  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.840  -2.423  -2.014  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    5   40
CONECT    4   41   42   43
CONECT    5    6   10   44
CONECT    6    7   45
CONECT    7    8    9    9
CONECT    8   46   47   48
CONECT   10   11   11   12
CONECT   12   13   14
CONECT   13   49   50   51
CONECT   14   15   23   52
CONECT   15   16   53   54
CONECT   16   17   17   22
CONECT   17   18   55
CONECT   18   19   19   56
CONECT   19   20   21
CONECT   20   57
CONECT   21   22   22   58
CONECT   22   59
CONECT   23   24   24   25
CONECT   25   26   60
CONECT   26   27   31   61
CONECT   27   28   62   63
CONECT   28   29   30   64
CONECT   29   65   66   67
CONECT   30   68   69   70
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   71   72   73
END

NP0043978
     RDKit          3D

73 73  0  0  0  0  0  0  0  0999 V2000
    2.8860   -4.4740   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -3.0346   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -2.2959    0.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1280   -2.9487    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -0.8064   -0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6791   -0.3414    1.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    0.2256    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.6889    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    0.3472   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.0810   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    0.2792    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.2463   -1.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -0.1288   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.9586   -1.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8507    2.3301   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    3.1094   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    3.1109    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    3.8227    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    4.5761   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    5.3054   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    4.5805   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    3.8641   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    0.1244   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.8797    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.3707   -0.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -0.5015    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4834    0.4215    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.2313    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -0.8542    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857    0.7568    2.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.1167   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -0.3835   -1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647   -2.3919   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -2.9231   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -4.8511   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -5.1534   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -4.5692    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -3.0494   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804   -2.6471   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -2.4485    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -3.7390    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -2.2066    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -3.4376   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.6256   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -0.4671    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    0.8518    3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315    1.5756    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989   -0.1539    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.6393   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -1.1407   -2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.0308   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    1.0899   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.9123   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    2.3095    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    2.5280    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    3.8280    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    6.2634    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    5.1884   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    3.9109   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    1.1643   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.2901    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    1.2749    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.9479    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.0355    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -0.5346    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -1.9617    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -0.5491   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    0.1480    3.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    1.2448    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    1.4927    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -4.0051   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -2.8385   -3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -2.4227   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 22 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  1
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  6
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  6
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 25 60  1  0
 26 61  1  1
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(2R)-2-[(2S,3R)-2-[(1-Hydroxyethylidene)amino]-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)-N-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]propanimidate	Generator

Chemical Formula

C₂₅H₃₉N₃O₆

Average Mass

477.6020 Da

Monoisotopic Mass

477.28389 Da

IUPAC Name

methyl (2S)-2-[(2R)-2-[(2S,3R)-2-acetamido-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoate

Traditional Name

methyl (2S)-2-[(2R)-2-[(2S,3R)-2-acetamido-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H39N3O6/c1-8-16(4)22(26-17(5)29)24(32)28(6)21(14-18-9-11-19(30)12-10-18)23(31)27-20(13-15(2)3)25(33)34-7/h9-12,15-16,20-22,30H,8,13-14H2,1-7H3,(H,26,29)(H,27,31)/t16-,20+,21-,22+/m1/s1

InChI Key

USCBZDVDPQNLLA-ZJMJOCHXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Simplicillium obclavatum	Linigton's dataset	Xiao Liang, Xiao-Yong Zhang, Xu-Hua Nong, Jie Wang, Zhong-Hui Huang, Shu-Hua Qi. Eight linear pep...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Leucine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Methyl ester
Tertiary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.25	ALOGPS
logP	2.48	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	128.07 m³·mol⁻¹	ChemAxon
Polarizability	52.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58196800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiao Liang, Xiao-Yong Zhang, Xu-Hua Nong, Jie Wang, Zhong-Hui Huang, Shu-Hua Qi (2016). Xiao Liang, Xiao-Yong Zhang, Xu-Hua Nong, Jie Wang, Zhong-Hui Huang, Shu-Hua Qi. Eight linear peptides from the deep-sea-derived fungus Simplicillium obclavatum EIODSF 020. Tetrahedron Volume 72, Issue 22, 2 June 2016, Pages 3092-3097. DOI: 10.1016/j.tet.2016.04.032. Tetrahedron.

Showing NP-Card for Simplicilliumtide E (NP0043978)

MOL for NP0043978 (Simplicilliumtide E)

3D MOL for NP0043978 (Simplicilliumtide E)

3D SDF for NP0043978 (Simplicilliumtide E)

3D-SDF for NP0043978 (Simplicilliumtide E)

PDB for NP0043978 (Simplicilliumtide E)

3D PDB for NP0043978 (Simplicilliumtide E)

SMILES for NP0043978 (Simplicilliumtide E)

INCHI for NP0043978 (Simplicilliumtide E)

Structure for NP0043978 (Simplicilliumtide E)

3D Structure for NP0043978 (Simplicilliumtide E)