ChemSpider 2D Image | (5R,10R,13S)-10-{[(Benzyloxy)carbonyl]amino}-5-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-13-isopropyl-3,11-dioxo-1-phenyl-2-oxa-7,8-dithia-4,12-diazatetradecan-14-oic acid | C32H42N4O10S2

(5R,10R,13S)-10-{[(Benzyloxy)carbonyl]amino}-5-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-13-isopropyl-3,11-dioxo-1-phenyl-2-oxa-7,8-dithia-4,12-diazatetradecan-14-oic acid

  • Molecular FormulaC32H42N4O10S2
  • Average mass706.827 Da
  • Monoisotopic mass706.234253 Da
  • ChemSpider ID21425513

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5R,10R,13S)-10-{[(Benzyloxy)carbonyl]amino}-5-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-13-isopropyl-3,11-dioxo-1-phenyl-2-oxa-7,8-dithia-4,12-diazatetradecan-14-oic acid [ACD/IUPAC Name]
(5R,10R,13S)-10-{[(Benzyloxy)carbonyl]amino}-5-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-13-isopropyl-3,11-dioxo-1-phenyl-2-oxa-7,8-dithia-4,12-diazatetradecan-14-säure [German] [ACD/IUPAC Name]
Acide (5R,10R,13S)-10-{[(benzyloxy)carbonyl]amino}-5-{[(1S)-1-carboxy-2-méthylpropyl]carbamoyl}-13-isopropyl-3,11-dioxo-1-phényl-2-oxa-7,8-dithia-4,12-diazatétradécan-14-oïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 977.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.2±3.0 kJ/mol
Flash Point: 545.0±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 180.5±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 260 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 536.0±3.0 cm3

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