3-(4-methoxyphenyl)-N-[(2S)-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]propanamide

• ChemBase ID: 186051
• Molecular Formular: C30H33N3O4
• Molecular Mass: 499.60072
• Monoisotopic Mass: 499.24710655
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](NC(=O)CCc4ccc(cc4)OC)Cc4ccccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N[C@H](C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C30H33N3O4/c1-37-25-13-10-21(11-14-25)12-15-28(34)31-26(17-22-6-3-2-4-7-22)30(36)32-18-23-16-24(20-32)27-8-5-9-29(35)33(27)19-23/h2-11,13-14,23-24,26H,12,15-20H2,1H3,(H,31,34)/t23-,24-,26-/m0/s1
• InChIKey: CXLHCORQKMUMNY-GNKBHMEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-[(2S)-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]propanamide
• IUPAC Traditional name: 3-(4-methoxyphenyl)-N-[(2S)-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]propanamide

Database IDs

• PubChem SID: 164241961
• PubChem CID: 16396456

CALCULATED PROPERTIES

• Acid pKa: 12.663878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5711331
• LogD (pH = 7.4): 2.5711312
• Log P: 2.5711334
• Molar Refractivity: 144.1967 cm^3
• Polarizability: 54.702362 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (3:1)
• Classification: Rare Derivatives of Natural Compounds