ChemSpider 2D Image | (2S)-2-[({(2S,3aR,8aR)-1-[(2S)-2-Amino-3-(1H-indol-2-yl)propanoyl]-3a-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-2-yl}carbonyl)amino]propanoic acid (non-preferred name) | C35H43N5O4

(2S)-2-[({(2S,3aR,8aR)-1-[(2S)-2-Amino-3-(1H-indol-2-yl)propanoyl]-3a-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-2-yl}carbonyl)amino]propanoic acid (non-preferred name)

  • Molecular FormulaC35H43N5O4
  • Average mass597.747 Da
  • Monoisotopic mass597.331482 Da
  • ChemSpider ID26607837

  • 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

(2S)-2-[({(2S,3aR,8aR)-1-[(2S)-2-Amino-3-(1H-indol-2-yl)propanoyl]-3a-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-2-yl}carbonyl)amino]propanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-2-[({(2S,3aR,8aR)-1-[(2S)-2-Amino-3-(1H-indol-2-yl)propanoyl]-3a-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-2-yl}carbonyl)amino]propansäure (non-preferred na me) [German] [ACD/IUPAC Name]
Acide (2S)-2-[({(2S,3aR,8aR)-1-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3a-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-2-yl}carbonyl)amino]propanoïque (non-prefer red name) [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1796769/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 873.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.0±3.0 kJ/mol
Flash Point: 482.1±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 171.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 3.69
ACD/KOC (pH 5.5): 17.24
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 16.11
Polar Surface Area: 141 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 484.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement