NP-MRD: Showing NP-Card for Terpeptin B (NP0008039)

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Record Information

Version

2.0

Created at

2020-12-09 05:39:47 UTC

Updated at

2021-07-15 16:59:15 UTC

NP-MRD ID

NP0008039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terpeptin B

Provided By

NPAtlas

Description

Terpeptin B belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Terpeptin B is found in Aspergillus. Based on a literature review very few articles have been published on Terpeptin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119543D          

 76 77  0  0  0  0            999 V2000
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   -3.4208   -1.5150   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2275   -0.6465    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.8168    2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.1868    2.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.4046    3.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    1.5090    1.9580 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0
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 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 10 31  1  0
 31 32  1  0
 31 33  1  0
  5 34  1  0
 34 35  1  0
 34 36  1  0
 30 16  1  0
 30 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 13 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
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 24 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  1
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  1
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
M  END


  Mrv1652307012119543D          

 76 77  0  0  0  0            999 V2000
   -4.0201   -2.6574   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.5150   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -0.6671   -2.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -1.3725   -0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -0.2440    0.5449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2275   -0.6465    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.8168    2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.1868    2.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.4046    3.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    1.5090    1.9580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4005    1.6180    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.7575    0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.6237    1.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    0.9382    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    0.2801   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.9155   -1.0748 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7239   -0.8689   -2.5896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0498    0.2809   -3.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.1993   -3.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.3102   -4.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    1.1771   -4.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.3154   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.7177   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -2.5721   -0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.9910   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -4.1424    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -4.2896    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -3.3200   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132   -2.2032   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0404   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    2.6226    2.8909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5369    2.6409    4.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    3.9463    2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.6496    0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1262   -0.1743    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    1.2669   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -2.8885   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1486   -2.0602    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    0.3483   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -0.2047    3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.1394    4.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2102   -0.3084    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    1.8233    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.6498   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -1.8013   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9766    0.3695   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5141    3.0529   -5.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.1795   -4.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    1.9636   -4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    1.3817   -3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -3.1326    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -4.8794    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -5.1562    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -3.4351   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -1.4017   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.5746    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    2.4180    5.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3984    2.0507    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    4.7239    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    3.9084    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8085    1.4539    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -0.3367    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    0.3886    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2789    1.3102   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    2.3215    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.6995   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
 11 13  1  0  0  0  0
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 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 34 36  1  0  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
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 10 45  1  6  0  0  0
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 24 58  1  0  0  0  0
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 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 31 63  1  1  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
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 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  1  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(\C([H])=C(\[H])[C@@]1(C(=O)N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N4O4/c1-17(2)13-14-28(21-11-9-10-12-22(21)31-27(28)36)15-16-29-25(34)24(19(5)6)32(8)26(35)23(18(3)4)30-20(7)33/h9-13,15-16,18-19,23-24H,14H2,1-8H3,(H,29,34)(H,30,33)(H,31,36)/b16-15-/t23-,24-,28-/m0/s1

> <INCHI_KEY>
RVCGZLLNFZYJTG-AUDVIQTNSA-N

> <FORMULA>
C28H40N4O4

> <MOLECULAR_WEIGHT>
496.652

> <EXACT_MASS>
496.304955784

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07822689755169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-acetamido-N,3-dimethylbutanamido]-3-methyl-N-[(Z)-2-[(3S)-3-(3-methylbut-2-en-1-yl)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethenyl]butanamide

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.043658790666665

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.176788233795339

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.583237021845765

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5932486534761514

> <JCHEM_POLAR_SURFACE_AREA>
107.61000000000001

> <JCHEM_REFRACTIVITY>
143.06880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-acetamido-N,3-dimethylbutanamido]-3-methyl-N-[(Z)-2-[(3S)-3-(3-methylbut-2-en-1-yl)-2-oxo-1H-indol-3-yl]ethenyl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
   -4.0201   -2.6574   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.5150   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -0.6671   -2.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -1.3725   -0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -0.2440    0.5449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2275   -0.6465    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.8168    2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.1868    2.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.4046    3.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    1.5090    1.9580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4005    1.6180    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1834    1.8233    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.6498   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -1.8013   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -0.7930   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.3695   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    2.7762   -3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    1.9056   -5.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    3.0529   -5.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.1795   -4.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    1.9636   -4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    1.3817   -3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -3.1326    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -4.8794    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -5.1562    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -3.4351   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -1.4017   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.5746    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    2.4180    5.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    3.7057    4.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    2.0507    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    4.7239    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    3.9084    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    4.3185    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    1.4539    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -0.3367    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    0.3886    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -1.0983    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    1.3102   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    2.3215    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.6995   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 10 31  1  0
 31 32  1  0
 31 33  1  0
  5 34  1  0
 34 35  1  0
 34 36  1  0
 30 16  1  0
 30 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 13 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  1
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  1
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 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      -4.020  -2.657  -2.267  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.421  -1.515  -1.541  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.747  -0.667  -2.168  0.00  0.00           O+0
HETATM    4  N   UNK     0      -3.600  -1.373  -0.156  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.011  -0.244   0.545  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.228  -0.647   1.711  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.393  -1.817   2.146  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.274   0.187   2.414  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.676  -0.405   3.585  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.952   1.509   1.958  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.401   1.618   1.320  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.721   2.757   0.800  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.380   0.624   1.211  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.602   0.938   0.559  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.105   0.280  -0.426  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.548  -0.916  -1.075  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.724  -0.869  -2.590  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.050   0.281  -3.228  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.199  -3.944  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.885   2.310  -4.542  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.137   1.177  -4.184  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.206  -1.315  -0.695  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.093  -0.718  -0.860  0.00  0.00           O+0
HETATM   24  N   UNK     0       1.301  -2.572  -0.060  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.654  -2.991  -0.028  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.281  -4.142   0.477  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.644  -4.290   0.360  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.434  -3.320  -0.248  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.813  -2.203  -0.733  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.412  -2.040  -0.622  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.236   2.623   2.891  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.537   2.641   4.197  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.054   3.946   2.180  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.195   0.650   0.990  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.126  -0.174   1.877  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.901   1.267  -0.172  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.055  -2.889  -1.876  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.430  -3.587  -2.213  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.181  -2.397  -3.340  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.149  -2.060   0.379  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.440   0.348  -0.187  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.393  -0.205   3.719  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.280  -0.139   4.487  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.742  -1.533   3.558  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.619   1.697   1.049  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.210  -0.308   1.588  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.183   1.823   0.911  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.067   0.650  -0.837  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.370  -1.801  -3.066  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.811  -0.793  -2.835  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.977   0.370  -3.094  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.295   2.776  -3.706  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.094   1.906  -5.237  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.514   3.053  -5.047  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.507   0.180  -4.484  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.456   1.964  -4.881  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.625   1.382  -3.187  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.493  -3.133   0.343  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.672  -4.879   0.940  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.176  -5.156   0.728  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.505  -3.435  -0.336  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.365  -1.402  -1.225  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.358   2.575   3.087  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.127   2.418   5.083  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.165   3.706   4.366  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.398   2.051   4.209  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.747   4.724   2.590  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.270   3.908   1.095  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.018   4.319   2.324  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.809   1.454   1.626  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.073  -0.337   1.325  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.377   0.389   2.806  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.606  -1.098   2.172  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.279   1.310  -1.100  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.221   2.321   0.018  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.857   0.700  -0.351  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40                                                  
CONECT    5    4    6   34   41                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   42   43   44                                             
CONECT   10    8   11   31   45                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   46                                                  
CONECT   14   13   15   47                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17   22   30                                             
CONECT   17   16   18   49   50                                             
CONECT   18   17   19   51                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   52   53   54                                             
CONECT   21   19   55   56   57                                             
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   58                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   59                                                  
CONECT   27   26   28   60                                                  
CONECT   28   27   29   61                                                  
CONECT   29   28   30   62                                                  
CONECT   30   29   16   25                                                  
CONECT   31   10   32   33   63                                             
CONECT   32   31   64   65   66                                             
CONECT   33   31   67   68   69                                             
CONECT   34    5   35   36   70                                             
CONECT   35   34   71   72   73                                             
CONECT   36   34   74   75   76                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
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
   -4.0201   -2.6574   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.5150   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -0.6671   -2.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -1.3725   -0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -0.2440    0.5449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2275   -0.6465    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.8168    2.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    0.1868    2.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.4046    3.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    1.5090    1.9580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4005    1.6180    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.7575    0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.6237    1.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    0.9382    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    0.2801   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.9155   -1.0748 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7239   -0.8689   -2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    0.2809   -3.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.1993   -3.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.3102   -4.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    1.1771   -4.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.3154   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.7177   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -2.5721   -0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.9910   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -4.1424    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -4.2896    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -3.3200   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132   -2.2032   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0404   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    2.6226    2.8909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5369    2.6409    4.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    3.9463    2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.6496    0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1262   -0.1743    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    1.2669   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -2.8885   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -3.5870   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -2.3972   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -2.0602    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    0.3483   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -0.2047    3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.1394    4.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -1.5334    3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187    1.6968    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -0.3084    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    1.8233    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.6498   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -1.8013   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -0.7930   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.3695   -3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    2.7762   -3.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    1.9056   -5.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    3.0529   -5.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.1795   -4.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    1.9636   -4.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    1.3817   -3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -3.1326    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -4.8794    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -5.1562    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -3.4351   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -1.4017   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.5746    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    2.4180    5.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    3.7057    4.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    2.0507    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    4.7239    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    3.9084    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    4.3185    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    1.4539    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -0.3367    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    0.3886    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -1.0983    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    1.3102   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    2.3215    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.6995   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 10 31  1  0
 31 32  1  0
 31 33  1  0
  5 34  1  0
 34 35  1  0
 34 36  1  0
 30 16  1  0
 30 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 13 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  1
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  1
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-{2-[(3S)-2-hydroxy-3-(3-methylbut-2-en-1-yl)-3H-indol-3-yl]ethenyl}-2-[(2S)-2-[(1-hydroxyethylidene)amino]-N,3-dimethylbutanamido]-3-methylbutanimidate	Generator

Chemical Formula

C₂₈H₄₀N₄O₄

Average Mass

496.6520 Da

Monoisotopic Mass

496.30496 Da

IUPAC Name

(2S)-2-[(2S)-2-acetamido-N,3-dimethylbutanamido]-3-methyl-N-[(Z)-2-[(3S)-3-(3-methylbut-2-en-1-yl)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethenyl]butanamide

Traditional Name

(2S)-2-[(2S)-2-acetamido-N,3-dimethylbutanamido]-3-methyl-N-[(Z)-2-[(3S)-3-(3-methylbut-2-en-1-yl)-2-oxo-1H-indol-3-yl]ethenyl]butanamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(C)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N\C=C/[C@]1(CC=C(C)C)C(=O)NC2=CC=CC=C12

InChI Identifier

InChI=1S/C28H40N4O4/c1-17(2)13-14-28(21-11-9-10-12-22(21)31-27(28)36)15-16-29-25(34)24(19(5)6)32(8)26(35)23(18(3)4)30-20(7)33/h9-13,15-16,18-19,23-24H,14H2,1-8H3,(H,29,34)(H,30,33)(H,31,36)/b16-15-/t23-,24-,28-/m0/s1

InChI Key

RVCGZLLNFZYJTG-AUDVIQTNSA-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
Aspergillus	NPAtlas	18846581

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Indole or derivatives
Dihydroindole
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.45	ALOGPS
logP	3.04	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.07 m³·mol⁻¹	ChemAxon
Polarizability	55.08 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA014406

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27023431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25170882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Terpeptin B (NP0008039)

MOL for NP0008039 (Terpeptin B)

3D MOL for NP0008039 (Terpeptin B)

3D SDF for NP0008039 (Terpeptin B)

3D-SDF for NP0008039 (Terpeptin B)

PDB for NP0008039 (Terpeptin B)

3D PDB for NP0008039 (Terpeptin B)

SMILES for NP0008039 (Terpeptin B)

INCHI for NP0008039 (Terpeptin B)

Structure for NP0008039 (Terpeptin B)

3D Structure for NP0008039 (Terpeptin B)