[(3S)-7-Amino-3-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] 2,6-dimethylbenzoate

CovInDB Inhibitor

CI001364

Name

[(3S)-7-Amino-3-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-2-oxoheptyl] 2,6-dimethylbenzoate

Molecular Formula

C₃₉H₅₁N₇O₇

Molecular Weight

729.9 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[(3S)-7-amino-3-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-2-oxo-heptyl]2,6-dimethylbenzoate

InChI

InChI=1S/C39H51N7O7/c1-26-13-11-14-27(2)34(26)37(50)52-25-33(47)30(19-9-10-21-40)44-36(49)32(23-28-15-5-3-6-16-28)45-35(48)31(20-12-22-43-38(41)42)46-39(51)53-24-29-17-7-4-8-18-29/h3-8,11,13-18,30-32H,9-10,12,19-25,40H2,1-2H3,(H,44,49)(H,45,48)(H,46,51)(H4,41,42,43)/t30-,31-,32-/m0/s1

InChI Key

BLWXGSCKKXVXJF-CPCREDONSA-N

Canonical SMILES

Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

729.9 g/mol

Computed by RDKit

logP

0.78

Computed by ALOGPS

logS

-6.27

Computed by ALOGPS

Heavy Atom Count

53

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

7

Computed by RDKit

Rotatable Bond Count

21

Computed by RDKit

Topological Polar Surface Area

231.18 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.