N-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-4-(morpholine-4-carbonyl)piperidine-1-carboxamide

CovInDB Inhibitor

CI005145

Name

N-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-4-(morpholine-4-carbonyl)piperidine-1-carboxamide

Molecular Formula

C₃₅H₅₃N₅O₇

Molecular Weight

655.394499 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-4-(morpholine-4-carbonyl)piperidine-1-carboxamide

InChI

InChI=1S/C35H53N5O7/c1-23(2)19-27(30(41)35(5)22-47-35)36-32(43)29(21-25-9-7-6-8-10-25)37-31(42)28(20-24(3)4)38-34(45)40-13-11-26(12-14-40)33(44)39-15-17-46-18-16-39/h6-10,23-24,26-29H,11-22H2,1-5H3,(H,36,43)(H,37,42)(H,38,45)/t27-,28-,29-,35+/m0/s1

InChI Key

UQIACBMTOCQDES-QTGLSOTKSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)N1CCC(C(=O)N2CCOCC2)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

655.394499 g/mol

Computed by RDKit

logP

3.692

Computed by ALOGPS

logS

-4.75

Computed by ALOGPS

Heavy Atom Count

47

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

14

Computed by RDKit

Topological Polar Surface Area

149.68 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.