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

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

  • Molecular FormulaC30H35N5O4S
  • Average mass561.695 Da
  • Monoisotopic mass561.240967 Da
  • ChemSpider ID446068

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-N-(4-Isopropylphenyl)-2-{[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-1-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(2S)-N-(4-Isopropylphenyl)-2-{[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-1-pyrrolidinecarboxamide [ACD/IUPAC Name]
(2S)-N-(4-Isopropylphényl)-2-{[(3aS,6S,6aR)-4-(4-méthoxy-1,3-benzothiazol-2-yl)-6-méthyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-1-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxamide, 2-[[(3aS,6S,6aR)-hexahydro-4-(4-methoxy-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-(4-Methoxy-benzothiazol-2-yl)-6-methyl-5-oxo-hexahydro-pyrrolo[3,2-b]pyrrole-1-carbonyl]-pyrrolidine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CHEMBL422106
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL422106/

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

AIDS185122 [DBID]
AIDS-185122 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 155.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.08
ACD/KOC (pH 5.5): 1899.22
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.12
ACD/KOC (pH 7.4): 1899.53
Polar Surface Area: 123 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 422.3±3.0 cm3

Click to predict properties on the Chemicalize site


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