ChemSpider 2D Image | {[(2'-[(3-Biphenylylmethyl)carbamoyl]-6'-{[2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}-6-{[2-(1H-pyrrol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)acetic acid | C53H60N8O6

{[(2'-[(3-Biphenylylmethyl)carbamoyl]-6'-{[2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}-6-{[2-(1H-pyrrol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)acetic acid

  • Molecular FormulaC53H60N8O6
  • Average mass905.094 Da
  • Monoisotopic mass904.463562 Da
  • ChemSpider ID26325638

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2r)-{[(2'-[(Biphenyl-3-Ylmethyl)carbamoyl]-6'-{[(2r)-2-(Pyrrolidin-1-Ylmethyl)pyrrolidin-1-Yl]carbonyl}-6-{[(2r)-2-(1h-Pyrrol-1-Ylmethyl)pyrrolidin-1-Yl]carbonyl}-4,4'-Bipyridin-2-Yl)carbonyl]amino}(Cyclohexyl)ethanoic Acid
{[(2'-[(3-Biphenylylmethyl)carbamoyl]-6'-{[2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}-6-{[2-(1H-pyrrol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)acetic acid [ACD/IUPAC Name]
{[(2'-[(3-Biphenylylmethyl)carbamoyl]-6'-{[2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}-6-{[2-(1H-pyrrol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)essigs äure [German] [ACD/IUPAC Name]
Acide {[(2'-[(3-biphénylylméthyl)carbamoyl]-6'-{[2-(1-pyrrolidinylméthyl)-1-pyrrolidinyl]carbonyl}-6-{[2-(1H-pyrrol-1-ylméthyl)-1-pyrrolidinyl]carbonyl}-4,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl) acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, α-[[[2'-[[([1,1'-biphenyl]-3-ylmethyl)amino]carbonyl]-6'-[[2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-6-[[2-(1H-pyrrol-1-ylmethyl)-1-pyrrolidinyl]carbonyl][4,4'-bipy ridin]-2-yl]carbonyl]amino]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 257.0±0.5 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 6.15
ACD/KOC (pH 5.5): 24.83
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 6.06
ACD/KOC (pH 7.4): 24.47
Polar Surface Area: 170 Å2
Polarizability: 101.9±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 671.6±7.0 cm3

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