methyl 2-[(3R,3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

• ChemBase ID: 209998
• Molecular Formular: C24H23N3O5S
• Molecular Mass: 465.52152
• Monoisotopic Mass: 465.13584185
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCSC)c1c(C(=O)OC)cccc1
• Canonical SMILES: CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccccc1C(=O)OC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H23N3O5S/c1-32-22(30)13-7-3-6-10-17(13)27-20(28)18-16(11-12-33-2)26-24(19(18)21(27)29)14-8-4-5-9-15(14)25-23(24)31/h3-10,16,18-19,26H,11-12H2,1-2H3,(H,25,31)/t16-,18+,19-,24-/m0/s1
• InChIKey: GOVOPBOLMZPCLW-DOGKRZLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3R,3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate
• IUPAC Traditional name: methyl 2-[(3R,3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

Database IDs

• PubChem SID: 164265908
• PubChem CID: 16403062

CALCULATED PROPERTIES

• Acid pKa: 11.505232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16685145
• LogD (pH = 7.4): 1.5654724
• Log P: 2.2797759
• Molar Refractivity: 123.9842 cm^3
• Polarizability: 47.652733 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds