ChemSpider 2D Image | [11-(4-Carbamimidamidobutyl)-3-carbamoyl-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

[11-(4-Carbamimidamidobutyl)-3-carbamoyl-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 ID110201

More details:

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

[11-(4-Carbamimidamidobutyl)-3-carbamoyl-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]
[11-(4-Carbamimidamidobutyl)-3-carbamoyl-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]
7H-Pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosine-17-acetic acid, 3-(aminocarbonyl)-11-[4-[(aminoiminomethyl)amino]butyl]docosahydro-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxo- [ACD/Index 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-
Acide [11-(4-carbamimidamidobutyl)-3-carbamoyl-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]dithiahexaazacyclotricosin-17-yl]acétique [French] [ACD/IUPAC Name]
148031-34-9 [RN]
157630-07-4 [RN]
2-(20-((1H-indol-3-yl)methyl)-3-carbamoyl-11-(4-((diaminomethylene)amino)butyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2]dithia[5,8,11,14,17,20]hexaazacyclotricosin-17-yl)acetic acid
2-[(3R,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
2-[11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxo-docosahydro-1H-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-17-yl]acetic acid
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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: 11
#Rule of 5 Violations: 3
ACD/LogP: -4.84
ACD/LogD (pH 5.5): -6.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 374 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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