4-[(3'aS,6'aR)-3'-(2-carbamoylethyl)-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: 210603
• Molecular Formular: C24H22ClN5O5
• Molecular Mass: 495.91498
• Monoisotopic Mass: 495.13094651
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)N)cc3)C(N2)CCC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)C(=O)N)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C24H22ClN5O5/c1-10-14(25)7-6-13-19(10)28-23(35)24(13)18-17(15(29-24)8-9-16(26)31)21(33)30(22(18)34)12-4-2-11(3-5-12)20(27)32/h2-7,15,17-18,29H,8-9H2,1H3,(H2,26,31)(H2,27,32)(H,28,35)/t15?,17-,18+,24?/m1/s1
• InChIKey: GXXAHZABQHWCBG-MKOCVZLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3'aS,6'aR)-3'-(2-carbamoylethyl)-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'-(2-carbamoylethyl)-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: 164266513
• PubChem CID: 16403385

CALCULATED PROPERTIES

• Acid pKa: 11.512133
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9026663
• LogD (pH = 7.4): -0.18003036
• Log P: 0.43288365
• Molar Refractivity: 126.4072 cm^3
• Polarizability: 47.94238 Å^3
• Polar Surface Area: 164.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds