methyl 4-[(8S)-6-(butan-2-yl)-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: 207606
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: N12[C@H](C(=O)N(CC1=O)C(CC)C)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(CC)C
• InChI: InChI=1S/C26H27N3O4/c1-4-15(2)28-14-22(30)29-21(25(28)31)13-19-18-7-5-6-8-20(18)27-23(19)24(29)16-9-11-17(12-10-16)26(32)33-3/h5-12,15,21,24,27H,4,13-14H2,1-3H3/t15?,21-,24?/m0/s1
• InChIKey: GNESTVCFFQFVHB-RDNFPUQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-(butan-2-yl)-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)-4,7-dioxo-6-(sec-butyl)-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: 164263516
• PubChem CID: 16401881

CALCULATED PROPERTIES

• Acid pKa: 15.169937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3154893
• LogD (pH = 7.4): 3.3154893
• Log P: 3.3154893
• Molar Refractivity: 124.0314 cm^3
• Polarizability: 48.905373 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds