ChemSpider 2D Image | (3S,6S,8aR)-6-Amino-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylene)amino]-1-hydroxy-2-pentanyl}-6-benzyl-5-oxooctahydro-3-indolizinecarboxamide | C29H37N7O3S

(3S,6S,8aR)-6-Amino-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylene)amino]-1-hydroxy-2-pentanyl}-6-benzyl-5-oxooctahydro-3-indolizinecarboxamide

  • Molecular FormulaC29H37N7O3S
  • Average mass563.714 Da
  • Monoisotopic mass563.267883 Da
  • ChemSpider ID4450046

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,8aR)-6-Amino-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylen)amino]-1-hydroxy-2-pentanyl}-6-benzyl-5-oxooctahydro-3-indolizincarboxamid [German] [ACD/IUPAC Name]
(3S,6S,8aR)-6-Amino-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylene)amino]-1-hydroxy-2-pentanyl}-6-benzyl-5-oxooctahydro-3-indolizinecarboxamide [ACD/IUPAC Name]
(3S,6S,8aR)-6-Amino-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminométhylène)amino]-1-hydroxy-2-pentanyl}-6-benzyl-5-oxooctahydro-3-indolizinecarboxamide [French] [ACD/IUPAC Name]
3-Indolizinecarboxamide, 6-amino-N-[(1S)-1-[(S)-2-benzothiazolylhydroxymethyl]-4-[(diaminomethylene)amino]butyl]octahydro-5-oxo-6-(phenylmethyl)-, (3S,6S,8aR)- [ACD/Index Name]
BCC-ARG-THZ

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: 1.732
Molar Refractivity: 153.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 383.0±7.0 cm3

Click to predict properties on the Chemicalize site


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