methyl 4-[(8S)-6-[(4-methylphenyl)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: 196523
• Molecular Formular: C30H27N3O4
• Molecular Mass: 493.55308
• Monoisotopic Mass: 493.20015636
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccc(cc2)C)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C30H27N3O4/c1-18-7-9-19(10-8-18)16-32-17-26(34)33-25(29(32)35)15-23-22-5-3-4-6-24(22)31-27(23)28(33)20-11-13-21(14-12-20)30(36)37-2/h3-14,25,28,31H,15-17H2,1-2H3/t25-,28?/m0/s1
• InChIKey: UGSCFZMIWBFQAK-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[(4-methylphenyl)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-[(4-methylphenyl)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: 164252433
• PubChem CID: 16398796

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.169932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.257478
• LogD (pH = 7.4): 4.257478
• Log P: 4.257478
• Molar Refractivity: 139.9938 cm^3
• Polarizability: 54.741714 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds