methyl 4-[(8S)-4,7-dioxo-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 196855
• Molecular Formular: C30H27N3O4
• Molecular Mass: 493.55308
• Monoisotopic Mass: 493.20015636
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccccc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccccc1
• InChI: InChI=1S/C30H27N3O4/c1-37-30(36)21-13-11-20(12-14-21)28-27-23(22-9-5-6-10-24(22)31-27)17-25-29(35)32(18-26(34)33(25)28)16-15-19-7-3-2-4-8-19/h2-14,25,28,31H,15-18H2,1H3/t25-,28?/m0/s1
• InChIKey: ALEGXWNTABLZJX-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-4,7-dioxo-6-(2-phenylethyl)-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-(2-phenylethyl)-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: 164252765
• PubChem CID: 16398863

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.032718
• LogD (pH = 7.4): 4.032718
• Log P: 4.032718
• Molar Refractivity: 139.7076 cm^3
• Polarizability: 54.821987 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