methyl 4-[(8S)-6-[3-(1H-imidazol-1-yl)propyl]-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: 206027
• Molecular Formular: C28H27N5O4
• Molecular Mass: 497.54508
• Monoisotopic Mass: 497.20630437
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCn2cncc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCn1cncc1
• InChI: InChI=1S/C28H27N5O4/c1-37-28(36)19-9-7-18(8-10-19)26-25-21(20-5-2-3-6-22(20)30-25)15-23-27(35)32(16-24(34)33(23)26)13-4-12-31-14-11-29-17-31/h2-3,5-11,14,17,23,26,30H,4,12-13,15-16H2,1H3/t23-,26?/m0/s1
• InChIKey: FQTHQXWVNSSZPP-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[3-(1H-imidazol-1-yl)propyl]-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-(imidazol-1-yl)propyl]-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: 164261937
• PubChem CID: 16401502

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4536345
• LogD (pH = 7.4): 1.9178053
• Log P: 1.9864705
• Molar Refractivity: 137.1459 cm^3
• Polarizability: 53.474865 Å^3
• Polar Surface Area: 100.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds