(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 197163
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc5c(OCCO5)cc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)Nc1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C25H30N4O5/c1-15(2)23(24(31)26-18-6-7-20-21(11-18)34-9-8-33-20)27-25(32)28-12-16-10-17(14-28)19-4-3-5-22(30)29(19)13-16/h3-7,11,15-17,23H,8-10,12-14H2,1-2H3,(H,26,31)(H,27,32)/t16-,17+,23+/m1/s1
• InChIKey: BPNKLSOUIYQNCQ-DGGJZMOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164253073
• PubChem CID: 1750537

CALCULATED PROPERTIES

• Acid pKa: 13.364783
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1018958
• LogD (pH = 7.4): 1.1018959
• Log P: 1.1018964
• Molar Refractivity: 128.8764 cm^3
• Polarizability: 48.073364 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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