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Search term: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | C32H45N5O4

N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

  • Molecular FormulaC32H45N5O4
  • Average mass563.731 Da
  • Monoisotopic mass563.347168 Da
  • ChemSpider ID23312191

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzamide, N-[(1S,2R)-3-[[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)- [ACD/Index Name]
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
N-[(2S,3R)-4-{[(2S)-1-(Cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(2S)-1-(Cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(2S)-1-(Cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phényl-2-butanyl]-3-(éthylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide [French] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CHEMBL251862
N-((2S,3R)-4-((S)-1-(cyclohexylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 908.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.4±3.0 kJ/mol
Flash Point: 503.2±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 160.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 16.52
ACD/KOC (pH 5.5): 159.99
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.47
ACD/KOC (pH 7.4): 827.88
Polar Surface Area: 123 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 462.8±5.0 cm3

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