ChemSpider 2D Image | N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-penten-2-yl}-L-leucinamide | C30H46N6O8

N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-penten-2-yl}-L-leucinamide

  • Molecular FormulaC30H46N6O8
  • Average mass618.722 Da
  • Monoisotopic mass618.337708 Da
  • ChemSpider ID4883391
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
L-Leucinamide, N-[(5-methyl-3-isoxazolyl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]-2-buten-1-yl]- [ACD/Index Name]
N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-penten-2-yl}-L-leucinamid [German] [ACD/IUPAC Name]
N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-penten-2-yl}-L-leucinamide [ACD/IUPAC Name]
N-[(5-Méthyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-éthoxy-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-pentén-2-yl}-L-leucinamide [French] [ACD/IUPAC Name]
ethyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
I12
N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N1-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 943.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.5±3.0 kJ/mol
Flash Point: 524.6±34.3 °C
Index of Refraction: 1.520
Molar Refractivity: 160.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 57.85
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 57.85
Polar Surface Area: 198 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 526.6±3.0 cm3

Click to predict properties on the Chemicalize site






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