ChemSpider 2D Image | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE | C29H42N4O7

N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE

  • Molecular FormulaC29H42N4O7
  • Average mass558.666 Da
  • Monoisotopic mass558.305359 Da
  • ChemSpider ID8238258

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E,4S)-4-{[(2R,5S)-6-Méthyl-2-(3-méthyl-2-butén-1-yl)-5-{[(5-méthyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-penténoate d'éthyle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 4-[[(2R,5S)-6-methyl-2-(3-methyl-2-buten-1-yl)-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-1,4-dioxoheptyl]amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2E,4S)- [ACD/Index Name]
869494-29-1 [RN]
Ethyl (2E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methyl-2-buten-1-yl)-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-1,4-dioxoheptyl]amino]-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate
Ethyl (2E,4S)-4-{[(2R,5S)-6-methyl-2-(3-methyl-2-buten-1-yl)-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate [ACD/IUPAC Name]
Ethyl-(2E,4S)-4-{[(2R,5S)-6-methyl-2-(3-methyl-2-buten-1-yl)-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoat [German] [ACD/IUPAC Name]
N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
CHEMBL196635
CY6

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

Density: 1.1±0.1 g/cm3
Boiling Point: 815.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 446.8±34.3 °C
Index of Refraction: 1.520
Molar Refractivity: 148.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.05
ACD/KOC (pH 5.5): 218.90
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.05
ACD/KOC (pH 7.4): 218.89
Polar Surface Area: 157 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 488.0±3.0 cm3

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