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

• ChemBase ID: 196534
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCOC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COCCNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C24H30N4O4/c1-32-11-10-25-23(30)20(13-17-6-3-2-4-7-17)26-24(31)27-14-18-12-19(16-27)21-8-5-9-22(29)28(21)15-18/h2-9,18-20H,10-16H2,1H3,(H,25,30)(H,26,31)/t18-,19+,20+/m1/s1
• InChIKey: TZTYXTVFHBZCGU-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 164252444
• PubChem CID: 1801106

CALCULATED PROPERTIES

• Acid pKa: 14.721709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2930509
• LogD (pH = 7.4): 0.29305103
• Log P: 0.29305106
• Molar Refractivity: 123.0275 cm^3
• Polarizability: 46.28327 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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