ChemSpider 2D Image | (2S)-2-{[(3aS,6S,6aR)-4-[6-(Hydroxymethyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-N-(4-isopropylphenyl)-1-pyrrolidinecarboxamide | C30H35N5O4S

(2S)-2-{[(3aS,6S,6aR)-4-[6-(Hydroxymethyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-N-(4-isopropylphenyl)-1-pyrrolidinecarboxamide

  • Molecular FormulaC30H35N5O4S
  • Average mass561.695 Da
  • Monoisotopic mass561.240967 Da
  • ChemSpider ID446065

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2-{[(3aS,6S,6aR)-4-[6-(Hydroxymethyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-N-(4-isopropylphenyl)-1-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(2S)-2-{[(3aS,6S,6aR)-4-[6-(Hydroxymethyl)-1,3-benzothiazol-2-yl]-6-methyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-N-(4-isopropylphenyl)-1-pyrrolidinecarboxamide [ACD/IUPAC Name]
(2S)-2-{[(3aS,6S,6aR)-4-[6-(Hydroxyméthyl)-1,3-benzothiazol-2-yl]-6-méthyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-N-(4-isopropylphényl)-1-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxamide, 2-[[(3aS,6S,6aR)-hexahydro-4-[6-(hydroxymethyl)-2-benzothiazolyl]-6-methyl-5-oxopyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl]-N-[4-(1-methylethyl)phenyl]-, (2S)- [ACD/Index Name]
(S)-2-[(3aS,6S,6aR)-4-(6-Hydroxymethyl-benzothiazol-2-yl)-6-methyl-5-oxo-hexahydro-pyrrolo[3,2-b]pyrrole-1-carbonyl]-pyrrolidine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CHEMBL343154
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL343154/

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

AIDS185119 [DBID]
AIDS-185119 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 155.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.75
ACD/KOC (pH 5.5): 883.96
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.76
ACD/KOC (pH 7.4): 884.06
Polar Surface Area: 134 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 412.1±3.0 cm3

Click to predict properties on the Chemicalize site


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