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

• ChemBase ID: 198379
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCCOC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COCCCNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O4/c1-33-12-6-11-26-24(31)21(14-18-7-3-2-4-8-18)27-25(32)28-15-19-13-20(17-28)22-9-5-10-23(30)29(22)16-19/h2-5,7-10,19-21H,6,11-17H2,1H3,(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1
• InChIKey: BBWMYTZGYJMHRX-HKBOAZHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methoxypropyl)-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-methoxypropyl)-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: 164254289
• PubChem CID: 1802199

CALCULATED PROPERTIES

• Acid pKa: 14.771564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35301062
• LogD (pH = 7.4): 0.35301077
• Log P: 0.3530108
• Molar Refractivity: 127.8929 cm^3
• Polarizability: 48.120422 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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