methyl 4-[(8S)-6-cyclohexyl-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: 197752
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCC1)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C28H29N3O4/c1-35-28(34)18-13-11-17(12-14-18)26-25-21(20-9-5-6-10-22(20)29-25)15-23-27(33)30(16-24(32)31(23)26)19-7-3-2-4-8-19/h5-6,9-14,19,23,26,29H,2-4,7-8,15-16H2,1H3/t23-,26?/m0/s1
• InChIKey: KEAPVHBOQGQBOU-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-cyclohexyl-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-cyclohexyl-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: 164253662
• PubChem CID: 16399028

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8188543
• LogD (pH = 7.4): 3.8188543
• Log P: 3.8188543
• Molar Refractivity: 131.3542 cm^3
• Polarizability: 51.860184 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds