(2S)-N-butyl-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: 196143
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCCC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCNC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H32N4O3/c1-4-5-9-22-20(27)19(14(2)3)23-21(28)24-11-15-10-16(13-24)17-7-6-8-18(26)25(17)12-15/h6-8,14-16,19H,4-5,9-13H2,1-3H3,(H,22,27)(H,23,28)/t15-,16+,19+/m1/s1
• InChIKey: LEESWROABYLKQH-GJYPPUQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-butyl-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-butyl-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: 164252053
• PubChem CID: 1800178

CALCULATED PROPERTIES

• Acid pKa: 14.9057665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89509386
• LogD (pH = 7.4): 0.8950944
• Log P: 0.89509445
• Molar Refractivity: 110.2342 cm^3
• Polarizability: 41.519417 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