methyl 4-[(8S)-6-benzyl-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: 198181
• Molecular Formular: C29H25N3O4
• Molecular Mass: 479.5265
• Monoisotopic Mass: 479.1845063
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccccc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C29H25N3O4/c1-36-29(35)20-13-11-19(12-14-20)27-26-22(21-9-5-6-10-23(21)30-26)15-24-28(34)31(17-25(33)32(24)27)16-18-7-3-2-4-8-18/h2-14,24,27,30H,15-17H2,1H3/t24-,27?/m0/s1
• InChIKey: XRMKXYCDYOYMIB-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-benzyl-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-benzyl-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: 164254091
• PubChem CID: 16399118

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.744057
• LogD (pH = 7.4): 3.744057
• Log P: 3.744057
• Molar Refractivity: 134.9526 cm^3
• Polarizability: 52.97661 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds