ChemSpider 2D Image | [(3S,11R,17R,20S,25aR)-3-Carbamoyl-11-{4-[(diaminomethylene)amino]butyl}-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17 -yl]acetic acid | C35H49N11O9S2

[(3S,11R,17R,20S,25aR)-3-Carbamoyl-11-{4-[(diaminomethylene)amino]butyl}-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17 -yl]acetic acid

  • Molecular FormulaC35H49N11O9S2
  • Average mass831.962 Da
  • Monoisotopic mass831.315613 Da
  • ChemSpider ID58106980

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(3S,11R,17R,20S,25aR)-3-Carbamoyl-11-{4-[(diaminomethylen)amino]butyl}-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17- yl]essigsäure [German] [ACD/IUPAC Name]
[(3S,11R,17R,20S,25aR)-3-Carbamoyl-11-{4-[(diaminomethylene)amino]butyl}-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17 -yl]acetic acid [ACD/IUPAC Name]
7H-Pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosine-17-acetic acid, 3-(aminocarbonyl)-11-[4-[(diaminomethylene)amino]butyl]docosahydro-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxo-, (3S,11R,17R,20S,25aR)- [ACD/Index Name]
Acide [(3S,11R,17R,20S,25aR)-3-carbamoyl-11-{4-[(diaminométhylène)amino]butyl}-20-(1H-indol-3-ylméthyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotrico sin-17-yl]acétique [French] [ACD/IUPAC Name]
188627-80-7 [RN]
Eptifibatide [INN] [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 208.0±0.5 cm3
#H bond acceptors: 20
#H bond donors: 13
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -4.34
ACD/LogD (pH 5.5): -5.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 377 Å2
Polarizability: 82.5±0.5 10-24cm3
Surface Tension: 75.9±7.0 dyne/cm
Molar Volume: 518.5±7.0 cm3

Click to predict properties on the Chemicalize site


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