NP-MRD: Showing NP-Card for (3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid (NP0195990)

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Record Information

Version

2.0

Created at

2022-09-04 13:58:01 UTC

Updated at

2022-09-04 13:58:01 UTC

NP-MRD ID

NP0195990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid

Description

Acetyl-pepstatin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid was first documented in 2009 (PMID: 18951411). Based on a literature review a small amount of articles have been published on Acetyl-pepstatin (PMID: 24336129) (PMID: 32640672) (PMID: 24132393) (PMID: 22804908).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215582D          

 45 44  0  0  1  0            999 V2000
    1.2375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375  -10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750  -11.4315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875  -10.7171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -9.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

102101  0  0  0  0  0  0  0  0999 V2000
    7.5888   -2.5456   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2747   -2.1301   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583   -1.8942   -0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -1.9877    0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -2.2403    0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5320   -0.9417    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -0.4681    2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.3746   -0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    0.8756    0.2068 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.4654   -0.4320    0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 11 53  1  0
  9 52  1  1
  7 51  1  0
  5 50  1  6
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 34 84  1  1
 35 85  1  0
 36 86  1  0
 36 87  1  0
 39 88  1  0
M  END


  Mrv1652309042215582D          

 45 44  0  0  1  0            999 V2000
    1.2375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375  -10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750  -11.4315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875  -10.7171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -9.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  4  0  0  0
 10 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  4  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195990

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1

> <INCHI_KEY>
WKYBEGDEGRCZNF-LBTYKNIQSA-N

> <FORMULA>
C31H57N5O9

> <MOLECULAR_WEIGHT>
643.823

> <EXACT_MASS>
643.415628435

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.55789205669922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-4-{[(2S)-2-{[(3S,4S)-1,3-dihydroxy-4-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid

> <JCHEM_LOGP>
3.3015079948082953

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.600678756624583

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9930913819795486

> <JCHEM_PKA_STRONGEST_BASIC>
4.099801153786913

> <JCHEM_POLAR_SURFACE_AREA>
240.70999999999998

> <JCHEM_REFRACTIVITY>
168.2512000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-4-{[(2S)-2-{[(3S,4S)-1,3-dihydroxy-4-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310 -22.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080 -21.339   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310 -20.005   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.620 -21.339   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.390 -20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620 -18.672   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.080 -18.672   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.390 -17.338   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.620 -16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.390 -14.670   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.930 -14.670   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.620 -13.337   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.390 -12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.930 -12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.700 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.930  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.240 -10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.080 -10.669   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.390  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.080  -8.002   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       5.390  -6.668   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -5.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.930  -4.001   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       4.620  -2.667   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.700  -2.667   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.010   1.334   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.010  -1.334   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.080 -16.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.310 -17.338   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.310 -14.670   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.930 -20.005   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.700 -18.672   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.700 -21.339   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   40                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    9   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    5   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Value	Source
Streptomyces pepsin inhibitor	MeSH
Acetyl pepstatin	MeSH
Ac-val-val-4-amino-3-hydroxy-6-me-heptanoyl-ala-4-amino-3-hydroxyl-6-me-heptanoic acid	MeSH
Ac-pepstatin	MeSH
Acetylpepstatin	MeSH
Ac-val-val-sta-ala-sta	MeSH
Acetylvalylvalyl-4-amino-3-hydroxy-6-methylheptanoylalanyl-4-amino-3-hydroxyl-6-methylheptanoic acid	MeSH

Chemical Formula

C₃₁H₅₇N₅O₉

Average Mass

643.8230 Da

Monoisotopic Mass

643.41563 Da

IUPAC Name

(3S,4S)-4-{[(2S)-2-{[(3S,4S)-1,3-dihydroxy-4-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N=C(O)[C@H](C)N=C(O)C[C@H](O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)[C@@H](N=C(C)O)C(C)C)C(C)C)[C@@H](O)CC(O)=O

InChI Identifier

InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22-,23-,24-,27-,28-/m0/s1

InChI Key

WKYBEGDEGRCZNF-LBTYKNIQSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Gamma amino acid or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Medium-chain hydroxy acid
Medium-chain fatty acid
Amino fatty acid
Beta-hydroxy acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty amide
Fatty acyl
Fatty acid
Hydroxy acid
N-acyl-amine
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.3	ChemAxon
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	240.71 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	168.25 m³·mol⁻¹	ChemAxon
Polarizability	71.56 Å³	ChemAxon
Number of Rings	0	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4587257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5481345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ellithey MS, Lall N, Hussein AA, Meyer D: Cytotoxic, cytostatic and HIV-1 PR inhibitory activities of the soft coral Litophyton arboreum. Mar Drugs. 2013 Dec 10;11(12):4917-36. doi: 10.3390/md11124917. [PubMed:24336129 ]
Golda M, Motyan JA, Nagy K, Matuz K, Nagy T, Tozser J: Biochemical Characterization of Human Retroviral-Like Aspartic Protease 1 (ASPRV1). Biomolecules. 2020 Jul 6;10(7):1004. doi: 10.3390/biom10071004. [PubMed:32640672 ]
Naicker P, Seele P, Dirr HW, Sayed Y: F99 is critical for dimerization and activation of South African HIV-1 subtype C protease. Protein J. 2013 Oct;32(7):560-7. doi: 10.1007/s10930-013-9517-y. [PubMed:24132393 ]
Matuz K, Motyan J, Li M, Wlodawer A, Tozser J: Inhibition of XMRV and HIV-1 proteases by pepstatin A and acetyl-pepstatin. FEBS J. 2012 Sep;279(17):3276-86. doi: 10.1111/j.1742-4658.2012.08714.x. Epub 2012 Aug 17. [PubMed:22804908 ]
Sayer JM, Louis JM: Interactions of different inhibitors with active-site aspartyl residues of HIV-1 protease and possible relevance to pepsin. Proteins. 2009 May 15;75(3):556-68. doi: 10.1002/prot.22271. [PubMed:18951411 ]
LOTUS database [Link]

Showing NP-Card for (3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid (NP0195990)

MOL for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)

3D MOL for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)

3D SDF for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)

3D-SDF for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)

PDB for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)

3D PDB for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)

SMILES for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)

INCHI for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)

Structure for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)

3D Structure for NP0195990 ((3s,4s)-4-{[(2s)-2-{[(3s,4s)-1,3-dihydroxy-4-{[(2s)-1-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene]amino}-3-methylbutylidene]amino}-6-methylheptylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-6-methylheptanoic acid)