ChemSpider 2D Image | ({(2S)-1-[(2S)-2-(4-{(6S)-3-[2-(1-{(2S)-2-[(Carboxymethyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-4-yl]-6-phenylindolo[1,2-c][1,3]benzoxazin-9-yl}-1H-imidazol-2-yl)-1-pyrrolidinyl]-3-meth yl-1-oxo-2-butanyl}amino)acetic acid (non-preferred name) | C49H55N9O7

({(2S)-1-[(2S)-2-(4-{(6S)-3-[2-(1-{(2S)-2-[(Carboxymethyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-4-yl]-6-phenylindolo[1,2-c][1,3]benzoxazin-9-yl}-1H-imidazol-2-yl)-1-pyrrolidinyl]-3-meth yl-1-oxo-2-butanyl}amino)acetic acid (non-preferred name)

  • Molecular FormulaC49H55N9O7
  • Average mass882.017 Da
  • Monoisotopic mass881.422424 Da
  • ChemSpider ID34537818

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

({(2S)-1-[(2S)-2-(4-{(6S)-3-[2-(1-{(2S)-2-[(Carboxymethyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-4-yl]-6-phenylindolo[1,2-c][1,3]benzoxazin-9-yl}-1H-imidazol-2-yl)-1-pyrrolidinyl]-3-meth yl-1-oxo-2-butanyl}amino)acetic acid (non-preferred name) [ACD/IUPAC Name]
({(2S)-1-[(2S)-2-(4-{(6S)-3-[2-(1-{(2S)-2-[(Carboxymethyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-4-yl]-6-phenylindolo[1,2-c][1,3]benzoxazin-9-yl}-1H-imidazol-2-yl)-1-pyrrolidinyl]-3-meth yl-1-oxo-2-butanyl}amino)essigsäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide ({(2S)-1-[(2S)-2-(4-{(6S)-3-[2-(1-{(2S)-2-[(carboxyméthyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl)-1H-imidazol-4-yl]-6-phénylindolo[1,2-c][1,3]benzoxazin-9-yl}-1H-imidazol-2-yl)-1-pyrrolidinyl]- 3-méthyl-1-oxo-2-butanyl}amino)acétique (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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 241.4±0.5 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.16
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 20.29
ACD/KOC (pH 7.4): 54.28
Polar Surface Area: 211 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 609.1±7.0 cm3

Click to predict properties on the Chemicalize site


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