methyl 4-[(8S)-6-(3-methylbutyl)-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: 196256
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: N12[C@H](C(=O)N(CC2=O)CCC(C)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)CCC(C)C
• InChI: InChI=1S/C27H29N3O4/c1-16(2)12-13-29-15-23(31)30-22(26(29)32)14-20-19-6-4-5-7-21(19)28-24(20)25(30)17-8-10-18(11-9-17)27(33)34-3/h4-11,16,22,25,28H,12-15H2,1-3H3/t22-,25?/m0/s1
• InChIKey: BJQLBWAXIBWNSS-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-(3-methylbutyl)-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-(3-methylbutyl)-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: 164252166
• PubChem CID: 16398742

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.630502
• LogD (pH = 7.4): 3.630502
• Log P: 3.630502
• Molar Refractivity: 128.7622 cm^3
• Polarizability: 50.74747 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds