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

• ChemBase ID: 195794
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCNC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H30N4O3/c1-4-8-21-19(26)18(13(2)3)22-20(27)23-10-14-9-15(12-23)16-6-5-7-17(25)24(16)11-14/h5-7,13-15,18H,4,8-12H2,1-3H3,(H,21,26)(H,22,27)/t14-,15+,18+/m1/s1
• InChIKey: NFCRGIWWULNDOQ-VKJFTORMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251704
• PubChem CID: 1799399

CALCULATED PROPERTIES

• Acid pKa: 14.871647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45052516
• LogD (pH = 7.4): 0.45052576
• Log P: 0.45052576
• Molar Refractivity: 105.6332 cm^3
• Polarizability: 39.683064 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