(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase ID: 196105
• Molecular Formular: C25H36N4O3
• Molecular Mass: 440.57834
• Monoisotopic Mass: 440.27874103
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCC4=CCCCC4)C(C)C)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)NCCC1=CCCCC1)C(C)C
• InChI: InChI=1S/C25H36N4O3/c1-17(2)23(24(31)26-12-11-18-7-4-3-5-8-18)27-25(32)28-14-19-13-20(16-28)21-9-6-10-22(30)29(21)15-19/h6-7,9-10,17,19-20,23H,3-5,8,11-16H2,1-2H3,(H,26,31)(H,27,32)/t19-,20+,23+/m1/s1
• InChIKey: PWOZZMKLKYQHOH-QTEQDKRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252015
• PubChem CID: 16398720

CALCULATED PROPERTIES

• Acid pKa: 14.921312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6465136
• LogD (pH = 7.4): 1.6465142
• Log P: 1.6465142
• Molar Refractivity: 127.6336 cm^3
• Polarizability: 47.903843 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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