ChemSpider 2D Image | (2S,2'S)-N,N'-([(3S,6S,12S,15S)-3,12-Diisobutyl-2,5,11,14-tetraoxo-1,4,10,13-tetraazacyclooctadecane-6,15-diyl]bis{imino[(2S)-3-methyl-1-oxo-1,2-butanediyl]})bis{1-[(2R)-2-amino-3-phenylpropanoyl]-2-p yrrolidinecarboxamide} | C60H92N12O10

(2S,2'S)-N,N'-([(3S,6S,12S,15S)-3,12-Diisobutyl-2,5,11,14-tetraoxo-1,4,10,13-tetraazacyclooctadecane-6,15-diyl]bis{imino[(2S)-3-methyl-1-oxo-1,2-butanediyl]})bis{1-[(2R)-2-amino-3-phenylpropanoyl]-2-p yrrolidinecarboxamide}

  • Molecular FormulaC60H92N12O10
  • Average mass1141.447 Da
  • Monoisotopic mass1140.705933 Da
  • ChemSpider ID9392098

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,2'S)-N,N'-([(3S,6S,12S,15S)-3,12-Diisobutyl-2,5,11,14-tetraoxo-1,4,10,13-tetraazacyclooctadecan-6,15-diyl]bis{imino[(2S)-3-methyl-1-oxo-1,2-butandiyl]})bis{1-[(2R)-2-amino-3-phenylpropanoyl]-2-pyr rolidincarboxamid} [German] [ACD/IUPAC Name]
(2S,2'S)-N,N'-([(3S,6S,12S,15S)-3,12-Diisobutyl-2,5,11,14-tetraoxo-1,4,10,13-tetraazacyclooctadecane-6,15-diyl]bis{imino[(2S)-3-methyl-1-oxo-1,2-butanediyl]})bis{1-[(2R)-2-amino-3-phenylpropanoyl]-2-p yrrolidinecarboxamide} [ACD/IUPAC Name]
(2S,2'S)-N,N'-([(3S,6S,12S,15S)-3,12-Diisobutyl-2,5,11,14-tétraoxo-1,4,10,13-tétraazacyclooctadécane-6,15-diyl]bis{imino[(2S)-3-méthyl-1-oxo-1,2-butanediyl]})bis{1-[(2R)-2-amino-3-phénylpropanoyl]-2-p yrrolidinecarboxamide} [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1411.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 216.2±3.0 kJ/mol
Flash Point: 807.7±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 312.7±0.4 cm3
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 4.09
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.06
Polar Surface Area: 325 Å2
Polarizability: 124.0±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 919.6±5.0 cm3

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