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

• ChemBase ID: 197970
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)CCCC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C25H32N4O3/c1-3-4-6-18-9-11-21(12-10-18)27-24(31)17(2)26-25(32)28-14-19-13-20(16-28)22-7-5-8-23(30)29(22)15-19/h5,7-12,17,19-20H,3-4,6,13-16H2,1-2H3,(H,26,32)(H,27,31)/t17-,19?,20?/m0/s1
• InChIKey: CRLWGIISOHDGLT-KKXNLOMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253880
• PubChem CID: 5571666

CALCULATED PROPERTIES

• Acid pKa: 13.583194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5483959
• LogD (pH = 7.4): 2.5483959
• Log P: 2.548396
• Molar Refractivity: 127.7676 cm^3
• Polarizability: 47.325787 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