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

• ChemBase ID: 196207
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NC4CCCC4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)NC1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c31-24-12-6-11-23-20-13-19(16-30(23)24)15-29(17-20)26(33)28-22(14-18-7-2-1-3-8-18)25(32)27-21-9-4-5-10-21/h1-3,6-8,11-12,19-22H,4-5,9-10,13-17H2,(H,27,32)(H,28,33)/t19-,20+,22+/m1/s1
• InChIKey: YAVWLTGQSCTQLK-URVUXULASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopentyl-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-cyclopentyl-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: 164252117
• PubChem CID: 1800318

CALCULATED PROPERTIES

• Acid pKa: 14.788462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6947283
• LogD (pH = 7.4): 1.6947284
• Log P: 1.6947285
• Molar Refractivity: 128.3972 cm^3
• Polarizability: 48.528618 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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