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Search term: PHKDXBRYQQCBAI-RUHZZDLRSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S)-3-[({(2S,5S)-5-[(N-Acetyl-L-isoleucyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-4-oxobutanoic acid | C25H32N4O7

(3S)-3-[({(2S,5S)-5-[(N-Acetyl-L-isoleucyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-4-oxobutanoic acid

  • Molecular FormulaC25H32N4O7
  • Average mass500.544 Da
  • Monoisotopic mass500.227112 Da
  • ChemSpider ID23321058

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-3-[({(2S,5S)-5-[(N-Acetyl-L-isoleucyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
(3S)-3-[({(2S,5S)-5-[(N-Acetyl-L-isoleucyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-[({(2S,5S)-5-[(N-acétyl-L-isoleucyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazépino[3,2,1-hi]indol-2-yl}carbonyl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 3-[[[(2S,5S)-5-[[(2S,3S)-2-(acetylamino)-3-methyl-1-oxopentyl]amino]-1,2,4,5,6,7-hexahydro-4-oxoazepino[3,2,1-hi]indol-2-yl]carbonyl]amino]-4-oxo-, (3S)- [ACD/Index Name]
(S)-3-((3S,6S)-3-((2S,3S)-2-acetamido-3-methylpentanamido)-4-oxo-1,2,3,4,6,7-hexahydroazepino[3,2,1-hi]indole-6-carboxamido)-4-oxobutanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL428244/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 900.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.1±3.0 kJ/mol
Flash Point: 498.2±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 372.1±5.0 cm3

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