ChemSpider 2D Image | (4S)-4-{[(2S)-3-Carboxy-2-{[(2S)-2-{[(5-chloro-1H-indol-3-yl)acetyl]amino}-3-(2-naphthyl)propanoyl]amino}propanoyl]amino}-5-methoxy-5-oxopentanoic acid (non-preferred name) | C33H33ClN4O9

(4S)-4-{[(2S)-3-Carboxy-2-{[(2S)-2-{[(5-chloro-1H-indol-3-yl)acetyl]amino}-3-(2-naphthyl)propanoyl]amino}propanoyl]amino}-5-methoxy-5-oxopentanoic acid (non-preferred name)

  • Molecular FormulaC33H33ClN4O9
  • Average mass665.089 Da
  • Monoisotopic mass664.193604 Da
  • ChemSpider ID129184937

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S)-4-{[(2S)-3-Carboxy-2-{[(2S)-2-{[(5-chlor-1H-indol-3-yl)acetyl]amino}-3-(2-naphthyl)propanoyl]amino}propanoyl]amino}-5-methoxy-5-oxopentansäure (non-preferred name) [German] [ACD/IUPAC Name]
(4S)-4-{[(2S)-3-Carboxy-2-{[(2S)-2-{[(5-chloro-1H-indol-3-yl)acetyl]amino}-3-(2-naphthyl)propanoyl]amino}propanoyl]amino}-5-methoxy-5-oxopentanoic acid (non-preferred name) [ACD/IUPAC Name]
Acide (4S)-4-{[(2S)-3-carboxy-2-{[(2S)-2-{[2-(5-chloro-1H-indol-3-yl)acétyl]amino}-3-(2-naphtyl)propanoyl]amino}propanoyl]amino}-5-méthoxy-5-oxopentanoïque (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1096.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.7±3.0 kJ/mol
Flash Point: 616.9±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 171.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.57
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 204 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 467.7±3.0 cm3

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