methyl 4-[(8S)-6-cyclopentyl-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: 196964
• Molecular Formular: C27H27N3O4
• Molecular Mass: 457.52098
• Monoisotopic Mass: 457.20015636
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCC1)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCC1
• InChI: InChI=1S/C27H27N3O4/c1-34-27(33)17-12-10-16(11-13-17)25-24-20(19-8-4-5-9-21(19)28-24)14-22-26(32)29(15-23(31)30(22)25)18-6-2-3-7-18/h4-5,8-13,18,22,25,28H,2-3,6-7,14-15H2,1H3/t22-,25?/m0/s1
• InChIKey: RWZQFMPQBXDISQ-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-cyclopentyl-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-cyclopentyl-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: 164252874
• PubChem CID: 16398881

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3742857
• LogD (pH = 7.4): 3.3742857
• Log P: 3.3742857
• Molar Refractivity: 126.7532 cm^3
• Polarizability: 50.018322 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