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

• ChemBase ID: 208342
• Molecular Formular: C24H38N4O4
• Molecular Mass: 446.58292
• Monoisotopic Mass: 446.28930572
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCCOC(C)C)CC(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C[C@@H](C(=O)NCCCOC(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H38N4O4/c1-16(2)11-20(23(30)25-9-6-10-32-17(3)4)26-24(31)27-13-18-12-19(15-27)21-7-5-8-22(29)28(21)14-18/h5,7-8,16-20H,6,9-15H2,1-4H3,(H,25,30)(H,26,31)/t18-,19+,20+/m1/s1
• InChIKey: KPDHGBNDPTXVDC-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264252
• PubChem CID: 1783566

CALCULATED PROPERTIES

• Acid pKa: 14.913354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72417724
• LogD (pH = 7.4): 0.72417754
• Log P: 0.72417754
• Molar Refractivity: 126.1149 cm^3
• Polarizability: 47.74244 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