ChemSpider 2D Image | 5-Oxo-L-prolyl-L-histidyl-N-[(1S,4S,7R,10S,13S)-18,18-diamino-13-{[(2S)-1-(ethylcarbamoyl)-2-pyrrolidinyl]carbonyl}-4-(4-hydroxybenzyl)-1-(hydroxymethyl)-7,10-diisobutyl-2,5,8,11-tetraoxo-3,6,9,12,17- pentaazaoctadec-17-en-1-yl]-L-tryptophanamide | C59H84N16O12

5-Oxo-L-prolyl-L-histidyl-N-[(1S,4S,7R,10S,13S)-18,18-diamino-13-{[(2S)-1-(ethylcarbamoyl)-2-pyrrolidinyl]carbonyl}-4-(4-hydroxybenzyl)-1-(hydroxymethyl)-7,10-diisobutyl-2,5,8,11-tetraoxo-3,6,9,12,17- pentaazaoctadec-17-en-1-yl]-L-tryptophanamide

  • Molecular FormulaC59H84N16O12
  • Average mass1209.398 Da
  • Monoisotopic mass1208.645508 Da
  • ChemSpider ID8139242

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

5-Oxo-L-prolyl-L-histidyl-N-[(1S,4S,7R,10S,13S)-18,18-diamino-13-{[(2S)-1-(ethylcarbamoyl)-2-pyrrolidinyl]carbonyl}-4-(4-hydroxybenzyl)-1-(hydroxymethyl)-7,10-diisobutyl-2,5,8,11-tetraoxo-3,6,9,12,17- pentaazaoctadec-17-en-1-yl]-L-tryptophanamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-histidyl-N-[(1S,4S,7R,10S,13S)-18,18-diamino-13-{[(2S)-1-(ethylcarbamoyl)-2-pyrrolidinyl]carbonyl}-4-(4-hydroxybenzyl)-1-(hydroxymethyl)-7,10-diisobutyl-2,5,8,11-tetraoxo-3,6,9,12,17- pentaazaoctadec-17-en-1-yl]-L-tryptophanamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-histidyl-N-[(1S,4S,7R,10S,13S)-18,18-diamino-13-{[(2S)-1-(éthylcarbamoyl)-2-pyrrolidinyl]carbonyl}-4-(4-hydroxybenzyl)-1-(hydroxyméthyl)-7,10-diisobutyl-2,5,8,11-tétraoxo-3,6,9,12,17- pentaazaoctadéc-17-én-1-yl]-L-tryptophaneamide [French] [ACD/IUPAC Name]
L-Leucinamide, 5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-N-[(1S)-4-[(diaminomethylene)amino]-1-[[(2S)-1-[(ethylamino)carbonyl]-2-pyrrolidinyl]carbonyl]butyl]- [ACD/Index 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: 1.682
Molar Refractivity: 316.0±0.5 cm3
#H bond acceptors: 28
#H bond donors: 17
#Freely Rotating Bonds: 32
#Rule of 5 Violations: 3
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 432 Å2
Polarizability: 125.3±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 834.6±7.0 cm3

Click to predict properties on the Chemicalize site


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