ChemSpider 2D Image | (3S,6S,9S,12S,15S,18S)-18-Acetamido-12-(2-carboxyethyl)-9-(carboxymethyl)-15-[(1R)-1-hydroxyethyl]-6-isopropyl-2-methyl-5,8,11,14,17-pentaoxo-3-{[(2S)-2-({2-[(phenylsulfanyl)carbonyl]-2-propylhydrazin o}carbonyl)-1-pyrrolidinyl]carbonyl}-4,7,10,13,16-pentaazaicosan-20-oic acid | C44H65N9O16S

(3S,6S,9S,12S,15S,18S)-18-Acetamido-12-(2-carboxyethyl)-9-(carboxymethyl)-15-[(1R)-1-hydroxyethyl]-6-isopropyl-2-methyl-5,8,11,14,17-pentaoxo-3-{[(2S)-2-({2-[(phenylsulfanyl)carbonyl]-2-propylhydrazin o}carbonyl)-1-pyrrolidinyl]carbonyl}-4,7,10,13,16-pentaazaicosan-20-oic acid

  • Molecular FormulaC44H65N9O16S
  • Average mass1008.103 Da
  • Monoisotopic mass1007.427002 Da
  • ChemSpider ID431098

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,6S,9S,12S,15S,18S)-18-Acetamido-12-(2-carboxyethyl)-9-(carboxymethyl)-15-[(1R)-1-hydroxyethyl]-6-isopropyl-2-methyl-5,8,11,14,17-pentaoxo-3-{[(2S)-2-({2-[(phenylsulfanyl)carbonyl]-2-propylhydrazin o}carbonyl)-1-pyrrolidinyl]carbonyl}-4,7,10,13,16-pentaazaicosan-20-oic acid [ACD/IUPAC Name]
(3S,6S,9S,12S,15S,18S)-18-Acetamido-12-(2-carboxyethyl)-9-(carboxymethyl)-15-[(1R)-1-hydroxyethyl]-6-isopropyl-2-methyl-5,8,11,14,17-pentaoxo-3-{[(2S)-2-({2-[(phenylsulfanyl)carbonyl]-2-propylhydrazin o}carbonyl)-1-pyrrolidinyl]carbonyl}-4,7,10,13,16-pentaazaicosan-20-säure [German] [ACD/IUPAC Name]
Acide (3S,6S,9S,12S,15S,18S)-18-acétamido-12-(2-carboxyéthyl)-9-(carboxyméthyl)-15-[(1R)-1-hydroxyéthyl]-6-isopropyl-2-méthyl-5,8,11,14,17-pentaoxo-3-{[(2S)-2-({2-[(phénylsulfanyl)carbonyl]-2-propylhy drazino}carbonyl)-1-pyrrolidinyl]carbonyl}-4,7,10,13,16-pentaazaicosan-20-oïque [French] [ACD/IUPAC Name]
Ac-Asp-Thr-Glu-Asp-Val-Val-Pro-AzaNVal-4-nitro-benzyl ester
Ac-Asp-Thr-Glu-Asp-Val-Val-Pro-AzaNVal-S-phenyl ester

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

AIDS121793 [DBID]
AIDS-121793 [DBID]
AIDS121794 [DBID]
AIDS-121794 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 249.3±0.4 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 402 Å2
Polarizability: 98.8±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 719.4±5.0 cm3

Click to predict properties on the Chemicalize site


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