methyl 4-[(8S)-6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 196183
• Molecular Formular: C29H24ClN3O4
• Molecular Mass: 513.97156
• Monoisotopic Mass: 513.14553394
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2c(Cl)cccc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C29H24ClN3O4/c1-37-29(36)18-12-10-17(11-13-18)27-26-21(20-7-3-5-9-23(20)31-26)14-24-28(35)32(16-25(34)33(24)27)15-19-6-2-4-8-22(19)30/h2-13,24,27,31H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: TZIIEZZDLCVTEU-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

Database IDs

• PubChem SID: 164252093
• PubChem CID: 16398731

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3481016
• LogD (pH = 7.4): 4.3481016
• Log P: 4.3481016
• Molar Refractivity: 139.7574 cm^3
• Polarizability: 54.839264 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds