ChemSpider 2D Image | (5S,8S)-8-Benzyl-13-[(2S)-2-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl]amino}-3-phenylpropyl]-10-(carboxymethyl)-5-isopropyl-3,6-dioxo-1-phenyl-2-oxa-4,7,10,13-tetraazapentadecan-15-oic ac
id | C50H64N6O10

(5S,8S)-8-Benzyl-13-[(2S)-2-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl]amino}-3-phenylpropyl]-10-(carboxymethyl)-5-isopropyl-3,6-dioxo-1-phenyl-2-oxa-4,7,10,13-tetraazapentadecan-15-oic ac id

  • Molecular FormulaC50H64N6O10
  • Average mass909.077 Da
  • Monoisotopic mass908.468384 Da
  • ChemSpider ID23229935
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5S,8S)-8-benzyl-13-[(2S)-2-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl]amino}-3-phenylpropyl]-10-(carboxymethyl)-3,6-dioxo-1-phenyl-5-(propan-2-yl)-2-oxa-4,7,10,13-tetraazapentadecan-15-oic acid (non-preferred name)
(5S,8S)-8-Benzyl-13-[(2S)-2-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl]amino}-3-phenylpropyl]-10-(carboxymethyl)-5-isopropyl-3,6-dioxo-1-phenyl-2-oxa-4,7,10,13-tetraazapentadecan-15-oic ac id [ACD/IUPAC Name]
(5S,8S)-8-Benzyl-13-[(2S)-2-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl]amino}-3-phenylpropyl]-10-(carboxymethyl)-5-isopropyl-3,6-dioxo-1-phenyl-2-oxa-4,7,10,13-tetraazapentadecan-15-säure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (5S,8S)-8-benzyl-13-[(2S)-2-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-méthylbutanoyl]amino}-3-phénylpropyl]-10-(carboxyméthyl)-5-isopropyl-3,6-dioxo-1-phényl-2-oxa-4,7,10,13-tétraazapentadécan-15- oïque [French] [ACD/IUPAC Name]
[[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-3-phenyl-propyl]-(2-{[(S)-2-((R)-2-benzyloxycarbonylamino-3-methyl-butyrylamino)-3-phenyl-propyl]-carboxymethyl-amino}-ethyl)-amino]-acetic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1093.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.2±3.0 kJ/mol
Flash Point: 615.0±34.3 °C
Index of Refraction: 1.584
Molar Refractivity: 248.8±0.3 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 4
ACD/LogP: 9.03
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 113.08
ACD/KOC (pH 5.5): 174.13
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 19.71
ACD/KOC (pH 7.4): 30.35
Polar Surface Area: 216 Å2
Polarizability: 98.6±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 743.0±3.0 cm3

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