ChemSpider 2D Image | (2S)-5-carbamimidamido-2-[({(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-4-methylpentanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]pentanoic acid (non-preferred name) | C30H46N6O8

(2S)-5-carbamimidamido-2-[({(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-4-methylpentanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]pentanoic acid (non-preferred name)

  • Molecular FormulaC30H46N6O8
  • Average mass618.722 Da
  • Monoisotopic mass618.337708 Da
  • ChemSpider ID9672990

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S)-5-[(Diaminomethylen)amino]-2-[({(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-4-methylpentanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]pentansäure (non- preferred name) [German] [ACD/IUPAC Name]
(2S)-5-[(Diaminomethylene)amino]-2-[({(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-4-methylpentanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]pentanoic acid ( non-preferred name) [ACD/IUPAC Name]
(2S)-5-carbamimidamido-2-[({(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-4-methylpentanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]pentanoic acid (non-preferred name)
Acide (2S)-5-[(diaminométhylène)amino]-2-[({(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphényl)propanoyl]amino}-4-méthylpentanoyl]octahydro-1H-indol-2-yl}carbonyl)amino]pentanoïqu e [French] [ACD/IUPAC Name]
(S)-5-guanidino-2-((2S,3aS,6R,7aS)-6-hydroxy-1-((R)-2-((R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido)-4-methylpentanoyl)-octahydro-1H-indole-2-carboxamido)pentanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL395856/

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 156.6±0.5 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 0.66
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 241 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 423.9±7.0 cm3

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