ChemSpider 2D Image | (2S)-1-{[(2S,3aS,7aS)-1-{(2R)-2-Amino-5-[(diaminomethylene)amino]pentanoyl}octahydro-1H-indol-2-yl]carbonyl}-N-[(2R)-1-{[(2S)-1-amino-3-(3-methylphenyl)-1-oxo-2-propanyl]amino}-1-oxo-2-propanyl]-2-pyr rolidinecarboxamide | C33H51N9O5

(2S)-1-{[(2S,3aS,7aS)-1-{(2R)-2-Amino-5-[(diaminomethylene)amino]pentanoyl}octahydro-1H-indol-2-yl]carbonyl}-N-[(2R)-1-{[(2S)-1-amino-3-(3-methylphenyl)-1-oxo-2-propanyl]amino}-1-oxo-2-propanyl]-2-pyr rolidinecarboxamide

  • Molecular FormulaC33H51N9O5
  • Average mass653.815 Da
  • Monoisotopic mass653.401306 Da
  • ChemSpider ID13088246

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S)-1-{[(2S,3aS,7aS)-1-{(2R)-2-Amino-5-[(diaminomethylen)amino]pentanoyl}octahydro-1H-indol-2-yl]carbonyl}-N-[(2R)-1-{[(2S)-1-amino-3-(3-methylphenyl)-1-oxo-2-propanyl]amino}-1-oxo-2-propanyl]-2-pyrr olidincarboxamid [German] [ACD/IUPAC Name]
(2S)-1-{[(2S,3aS,7aS)-1-{(2R)-2-Amino-5-[(diaminomethylene)amino]pentanoyl}octahydro-1H-indol-2-yl]carbonyl}-N-[(2R)-1-{[(2S)-1-amino-3-(3-methylphenyl)-1-oxo-2-propanyl]amino}-1-oxo-2-propanyl]-2-pyr rolidinecarboxamide [ACD/IUPAC Name]
(2S)-1-{[(2S,3aS,7aS)-1-{(2R)-2-Amino-5-[(diaminométhylène)amino]pentanoyl}octahydro-1H-indol-2-yl]carbonyl}-N-[(2R)-1-{[(2S)-1-amino-3-(3-méthylphényl)-1-oxo-2-propanyl]amino}-1-oxo-2-propanyl]-2-pyr rolidinecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 173.1±0.5 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -3.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 456.0±7.0 cm3

Click to predict properties on the Chemicalize site


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