methyl 4-[(8S)-6-[2-(4-chlorophenyl)ethyl]-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: 204172
• Molecular Formular: C30H26ClN3O4
• Molecular Mass: 527.99814
• Monoisotopic Mass: 527.16118401
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(Cl)cc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C30H26ClN3O4/c1-38-30(37)20-10-8-19(9-11-20)28-27-23(22-4-2-3-5-24(22)32-27)16-25-29(36)33(17-26(35)34(25)28)15-14-18-6-12-21(31)13-7-18/h2-13,25,28,32H,14-17H2,1H3/t25-,28?/m0/s1
• InChIKey: HKDTXHOIVFDXTD-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[2-(4-chlorophenyl)ethyl]-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-(4-chlorophenyl)ethyl]-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: 164260082
• PubChem CID: 16401074

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6367626
• LogD (pH = 7.4): 4.6367626
• Log P: 4.6367626
• Molar Refractivity: 144.5124 cm^3
• Polarizability: 56.67754 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds