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

• ChemBase ID: 197632
• Molecular Formular: C22H34N4O4
• Molecular Mass: 418.52976
• Monoisotopic Mass: 418.25800559
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCCOCCCC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCOCCCNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C22H34N4O4/c1-3-4-10-30-11-6-9-23-21(28)16(2)24-22(29)25-13-17-12-18(15-25)19-7-5-8-20(27)26(19)14-17/h5,7-8,16-18H,3-4,6,9-15H2,1-2H3,(H,23,28)(H,24,29)/t16-,17?,18?/m0/s1
• InChIKey: OGJQKIUINAMWMO-AOCRQIFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-butoxypropyl)-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-(3-butoxypropyl)-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: 164253542
• PubChem CID: 5571576

CALCULATED PROPERTIES

• Acid pKa: 14.734473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.020583274
• LogD (pH = 7.4): 0.020583428
• Log P: 0.020583447
• Molar Refractivity: 117.1475 cm^3
• Polarizability: 44.070972 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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