ChemSpider 2D Image | ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE | C29H42N4O7

ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE

  • Molecular FormulaC29H42N4O7
  • Average mass558.666 Da
  • Monoisotopic mass558.305359 Da
  • ChemSpider ID4883355

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2E)-4-({(2S)-2-[(N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phénylacétyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-penténoate d'éthyle [French] [ACD/IUPAC Name]
3-Oxa-5,8,11-triazapentadec-13-en-15-oic acid, 2,2-dimethyl-6-(1-methylethyl)-4,7,10-trioxo-12-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]-9-phenyl-, ethyl ester, (6S,9S,13E)- [ACD/Index Name]
Ethyl (2E)-4-({(2S)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phenylacetyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate [ACD/IUPAC Name]
ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE
Ethyl-(2E)-4-({(2S)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phenylacetyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoat [German] [ACD/IUPAC Name]
(E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
ENB

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

Density: 1.2±0.1 g/cm3
Boiling Point: 824.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 452.6±34.3 °C
Index of Refraction: 1.528
Molar Refractivity: 148.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.52
ACD/KOC (pH 5.5): 509.76
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.51
ACD/KOC (pH 7.4): 509.61
Polar Surface Area: 152 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 483.3±3.0 cm3

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