4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-6-chloro-7-methyl-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]benzamide

• ChemBase ID: 210541
• Molecular Formular: C23H20ClN5O5
• Molecular Mass: 481.8884
• Monoisotopic Mass: 481.11529645
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)N)cc3)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)C(=O)N)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C23H20ClN5O5/c1-9-13(24)7-6-12-18(9)27-22(34)23(12)17-16(14(28-23)8-15(25)30)20(32)29(21(17)33)11-4-2-10(3-5-11)19(26)31/h2-7,14,16-17,28H,8H2,1H3,(H2,25,30)(H2,26,31)(H,27,34)/t14?,16-,17+,23?/m1/s1
• InChIKey: PVHFXTHSKZOUDZ-MUVRRHMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-6-chloro-7-methyl-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]benzamide
• IUPAC Traditional name: 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-6-chloro-7-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzamide

Database IDs

• PubChem SID: 164266451
• PubChem CID: 16403342

CALCULATED PROPERTIES

• Acid pKa: 11.502274
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.6309037
• LogD (pH = 7.4): -0.10266424
• Log P: 0.14422245
• Molar Refractivity: 121.6522 cm^3
• Polarizability: 46.11551 Å^3
• Polar Surface Area: 164.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds