ChemSpider 2D Image | (2S)-1-{(2R)-2-[(2-Amino-2-oxoethyl)amino]-2-cyclohexylacetyl}-N-(4-carbamimidoylbenzyl)-2-azetidinecarboxamide | C22H32N6O3

(2S)-1-{(2R)-2-[(2-Amino-2-oxoethyl)amino]-2-cyclohexylacetyl}-N-(4-carbamimidoylbenzyl)-2-azetidinecarboxamide

  • Molecular FormulaC22H32N6O3
  • Average mass428.528 Da
  • Monoisotopic mass428.253601 Da
  • ChemSpider ID35034102
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2s)-1-[(2r)-2-[(2-Azanyl-2-Oxidanylidene-Ethyl)amino]-2-Cyclohexyl-Ethanoyl]-N-[(4-Carbamimidoylphenyl)methyl]azetidine-2-Carboxamide
(2S)-1-{(2R)-2-[(2-Amino-2-oxoethyl)amino]-2-cyclohexylacetyl}-N-(4-carbamimidoylbenzyl)-2-azetidincarboxamid [German] [ACD/IUPAC Name]
(2S)-1-{(2R)-2-[(2-Amino-2-oxoethyl)amino]-2-cyclohexylacetyl}-N-(4-carbamimidoylbenzyl)-2-azetidinecarboxamide [ACD/IUPAC Name]
(2S)-1-{(2R)-2-[(2-Amino-2-oxoéthyl)amino]-2-cyclohexylacétyl}-N-(4-carbamimidoylbenzyl)-2-azétidinecarboxamide [French] [ACD/IUPAC Name]
2-Azetidinecarboxamide, N-[[4-(aminoiminomethyl)phenyl]methyl]-1-[(2R)-2-[(2-amino-2-oxoethyl)amino]-2-cyclohexylacetyl]-, (2S)- [ACD/Index Name]
MVF

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.680
Molar Refractivity: 114.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.13
ACD/LogD (pH 5.5): -2.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 303.3±7.0 cm3

Click to predict properties on the Chemicalize site






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