ChemSpider 2D Image | (2S)-({N-[(7S)-7-Cyclohexyl-10,13-bis(cyclopropylmethyl)-2-methyl-5,8,11,14,15-pentaoxo-4-oxa-6,10,12-triazapentadecan-15-yl]glycyl}amino)(phenyl)acetic acid | C36H51N5O9

(2S)-({N-[(7S)-7-Cyclohexyl-10,13-bis(cyclopropylmethyl)-2-methyl-5,8,11,14,15-pentaoxo-4-oxa-6,10,12-triazapentadecan-15-yl]glycyl}amino)(phenyl)acetic acid

  • Molecular FormulaC36H51N5O9
  • Average mass697.818 Da
  • Monoisotopic mass697.368652 Da
  • ChemSpider ID23268135

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-({N-[(7S)-7-Cyclohexyl-10,13-bis(cyclopropylmethyl)-2-methyl-5,8,11,14,15-pentaoxo-4-oxa-6,10,12-triazapentadecan-15-yl]glycyl}amino)(phenyl)acetic acid [ACD/IUPAC Name]
(2S)-({N-[(7S)-7-Cyclohexyl-10,13-bis(cyclopropylmethyl)-2-methyl-5,8,11,14,15-pentaoxo-4-oxa-6,10,12-triazapentadecan-15-yl]glycyl}amino)(phenyl)essigsäure [German] [ACD/IUPAC Name]
(2S)-({N-[(7S)-7-cyclohexyl-10,13-bis(cyclopropylmethyl)-2-methyl-5,8,11,14,15-pentaoxo-4-oxa-6,10,12-triazapentadecan-15-yl]glycyl}amino)(phenyl)ethanoic acid
Acide (2S)-({N-[(7S)-7-cyclohexyl-10,13-bis(cyclopropylméthyl)-2-méthyl-5,8,11,14,15-pentaoxo-4-oxa-6,10,12-triazapentadécan-15-yl]glycyl}amino)(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[(12S)-12-cyclohexyl-6,9-bis(cyclopropylmethyl)-17-methyl-1,4,5,8,11,14-hexaoxo-15-oxa-3,7,9,13-tetraazaoctadec-1-yl]amino]-, (αS)- [ACD/Index Name]
(S)-2-(2-(3-(3-((S)-3-cyclohexyl-3-(isobutoxycarbonyl)-2-oxopropyl)-3-(cyclopropylmethyl)ureido)-4-cyclopropyl-2-oxobutanamido)acetamido)-2-phenylacetic acid
depeptidized α-ketoamide inhibitor 31
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL383221/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.567
Molar Refractivity: 180.7±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 4
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 13.86
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 553.1±3.0 cm3

Click to predict properties on the Chemicalize site


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