ChemSpider 2D Image | (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID | C31H34N4O9S

(3S)-3-[({(2S)-5-[(N-ACETYL-L-α-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID

  • Molecular FormulaC31H34N4O9S
  • Average mass638.688 Da
  • Monoisotopic mass638.204651 Da
  • ChemSpider ID4449863

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S)-3-[({(2S)-5-[(N-ACETYL-L-α-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID
(3S)-3-[({(2S,5S)-5-[(N-Acetyl-L-α-asparagyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentansäure [German] [ACD/IUPAC Name]
(3S)-3-[({(2S,5S)-5-[(N-Acetyl-L-α-aspartyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentanoic acid [ACD/IUPAC Name]
Acide (3S)-3-[({(2S,5S)-5-[(N-acétyl-L-α-aspartyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazépino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentanoïque [French] [ACD/IUPAC Name]
3CY
5,6,7 TRICYCLIC PEPTIDOMIMETIC INHIBITOR

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1059.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.6±3.0 kJ/mol
Flash Point: 594.6±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 162.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.57
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 78.7±5.0 dyne/cm
Molar Volume: 437.1±5.0 cm3

Click to predict properties on the Chemicalize site


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