ChemSpider 2D Image | 3-{1-[14-Amino-11-hydroxy-2,8,14-trioxo-13-(sulfanylmethyl)-3,6,9,12-tetraazatetradec-1-yl]-7-[(4-carbamimidoylbenzyl)oxy]-2-oxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl}propanoic acid | C31H43N9O8S

3-{1-[14-Amino-11-hydroxy-2,8,14-trioxo-13-(sulfanylmethyl)-3,6,9,12-tetraazatetradec-1-yl]-7-[(4-carbamimidoylbenzyl)oxy]-2-oxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl}propanoic acid

  • Molecular FormulaC31H43N9O8S
  • Average mass701.794 Da
  • Monoisotopic mass701.295532 Da
  • ChemSpider ID8481005

More details:

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

3-{1-[14-Amino-11-hydroxy-2,8,14-trioxo-13-(sulfanylmethyl)-3,6,9,12-tetraazatetradec-1-yl]-7-[(4-carbamimidoylbenzyl)oxy]-2-oxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl}propanoic acid [ACD/IUPAC Name]
3-{1-[14-Amino-11-hydroxy-2,8,14-trioxo-13-(sulfanylmethyl)-3,6,9,12-tetraazatetradec-1-yl]-7-[(4-carbamimidoylbenzyl)oxy]-2-oxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl}propansäure [German] [ACD/IUPAC Name]
4H-1,4-Benzodiazepine-4-propanoic acid, 1-[14-amino-11-hydroxy-13-(mercaptomethyl)-2,8,14-trioxo-3,6,9,12-tetraazatetradec-1-yl]-7-[[4-[(Z)-aminoiminomethyl]phenyl]methoxy]-1,2,3,5-tetrahydro-2-oxo- [ACD/Index Name]
Acide 3-{1-[14-amino-11-hydroxy-2,8,14-trioxo-13-(sulfanylméthyl)-3,6,9,12-tétraazatétradéc-1-yl]-7-[(4-carbamimidoylbenzyl)oxy]-2-oxo-1,2,3,5-tétrahydro-4H-1,4-benzodiazépin-4-yl}propanoïque [French] [ACD/IUPAC Name]

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: 1.681
Molar Refractivity: 178.3±0.5 cm3
#H bond acceptors: 17
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -5.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 304 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 471.6±7.0 cm3

Click to predict properties on the Chemicalize site


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