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

• ChemBase ID: 196372
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCCCC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCCNC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H34N4O3/c1-4-5-6-10-23-21(28)20(15(2)3)24-22(29)25-12-16-11-17(14-25)18-8-7-9-19(27)26(18)13-16/h7-9,15-17,20H,4-6,10-14H2,1-3H3,(H,23,28)(H,24,29)/t16-,17+,20+/m1/s1
• InChIKey: ZRQVVQQPODSECX-UWVAXJGDSA-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-pentylbutanamide
• 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-pentylbutanamide

Database IDs

• PubChem SID: 164252282
• PubChem CID: 1800715

CALCULATED PROPERTIES

• Acid pKa: 14.937524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3396626
• LogD (pH = 7.4): 1.339663
• Log P: 1.3396631
• Molar Refractivity: 114.8352 cm^3
• Polarizability: 43.356552 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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