(2S)-N-(3-methoxyphenyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide

• ChemBase ID: 196502
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(OC)ccc4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C28H30N4O4/c1-36-23-10-5-9-22(15-23)29-27(34)24(14-19-7-3-2-4-8-19)30-28(35)31-16-20-13-21(18-31)25-11-6-12-26(33)32(25)17-20/h2-12,15,20-21,24H,13-14,16-18H2,1H3,(H,29,34)(H,30,35)/t20-,21+,24+/m1/s1
• InChIKey: DVBOIDLTRVIXST-DPLHUUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methoxyphenyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-(3-methoxyphenyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]-3-phenylpropanamide

Database IDs

• PubChem SID: 164252412
• PubChem CID: 1801033

CALCULATED PROPERTIES

• Acid pKa: 12.943901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1999235
• LogD (pH = 7.4): 2.1999226
• Log P: 2.1999238
• Molar Refractivity: 140.0056 cm^3
• Polarizability: 52.15062 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds