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

• ChemBase ID: 208970
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(C(=O)OCC)ccc4)CC(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC(C)C
• InChI: InChI=1S/C27H34N4O5/c1-4-36-26(34)19-7-5-8-21(13-19)28-25(33)22(11-17(2)3)29-27(35)30-14-18-12-20(16-30)23-9-6-10-24(32)31(23)15-18/h5-10,13,17-18,20,22H,4,11-12,14-16H2,1-3H3,(H,28,33)(H,29,35)/t18-,20+,22+/m1/s1
• InChIKey: RSUILQLJNBJVGZ-CBQOVEMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264880
• PubChem CID: 1808049

CALCULATED PROPERTIES

• Acid pKa: 12.955017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3156633
• LogD (pH = 7.4): 2.3156626
• Log P: 2.3156638
• Molar Refractivity: 139.3709 cm^3
• Polarizability: 51.851837 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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