ChemSpider 2D Image | (2S)-[(N-{(3S)-3-[(N-{(2S)-2-Cyclohexyl-2-[(isobutoxycarbonyl)amino]acetyl}-3-cyclopropyl-L-alanyl)amino]-4-cyclopropyl-2-oxobutanoyl}glycyl)amino](phenyl)acetic acid | C36H51N5O9

(2S)-[(N-{(3S)-3-[(N-{(2S)-2-Cyclohexyl-2-[(isobutoxycarbonyl)amino]acetyl}-3-cyclopropyl-L-alanyl)amino]-4-cyclopropyl-2-oxobutanoyl}glycyl)amino](phenyl)acetic acid

  • Molecular FormulaC36H51N5O9
  • Average mass697.818 Da
  • Monoisotopic mass697.368652 Da
  • ChemSpider ID10015431
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2S)-[(N-{(3S)-3-[(N-{(2S)-2-Cyclohexyl-2-[(isobutoxycarbonyl)amino]acetyl}-3-cyclopropyl-L-alanyl)amino]-4-cyclopropyl-2-oxobutanoyl}glycyl)amino](phenyl)acetic acid [ACD/IUPAC Name]
(2S)-[(N-{(3S)-3-[(N-{(2S)-2-Cyclohexyl-2-[(isobutoxycarbonyl)amino]acetyl}-3-cyclopropyl-L-alanyl)amino]-4-cyclopropyl-2-oxobutanoyl}glycyl)amino](phenyl)essigsäure [German] [ACD/IUPAC Name]
Acide (2S)-[(N-{(3S)-3-[(N-{(2S)-2-cyclohexyl-2-[(isobutoxycarbonyl)amino]acétyl}-3-cyclopropyl-L-alanyl)amino]-4-cyclopropyl-2-oxobutanoyl}glycyl)amino](phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[(6S,9S,12S)-12-cyclohexyl-6,9-bis(cyclopropylmethyl)-17-methyl-1,4,5,8,11,14-hexaoxo-15-oxa-3,7,10,13-tetraazaoctadec-1-yl]amino]-, (αS)- [ACD/Index Name]
BNH

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 180.6±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.48
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 555.1±3.0 cm3

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