N4-(1,3-benzothiazol-2-yl)-N1-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]piperidine-1,4-dicarboxamide

CovInDB Inhibitor

CI005150

Name

N4-(1,3-benzothiazol-2-yl)-N1-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]piperidine-1,4-dicarboxamide

Molecular Formula

C₃₈H₅₀N₆O₆S

Molecular Weight

718.3512543 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N4-(1,3-benzothiazol-2-yl)-N1-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]piperidine-1,4-dicarboxamide

InChI

InChI=1S/C38H50N6O6S/c1-23(2)19-28(32(45)38(5)22-50-38)39-35(48)30(21-25-11-7-6-8-12-25)40-34(47)29(20-24(3)4)42-37(49)44-17-15-26(16-18-44)33(46)43-36-41-27-13-9-10-14-31(27)51-36/h6-14,23-24,26,28-30H,15-22H2,1-5H3,(H,39,48)(H,40,47)(H,42,49)(H,41,43,46)/t28-,29-,30-,38+/m0/s1

InChI Key

PYEPUGQQLWMUIZ-ABOOINFISA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2nc3ccccc3s2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

718.3512543 g/mol

Computed by RDKit

logP

5.912

Computed by ALOGPS

logS

-7.128

Computed by ALOGPS

Heavy Atom Count

51

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

162.13 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.