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

• ChemBase ID: 209843
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)CCCC)C(CC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)[C@H](C(CC)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H38N4O3/c1-4-6-8-20-11-13-23(14-12-20)29-27(34)26(19(3)5-2)30-28(35)31-16-21-15-22(18-31)24-9-7-10-25(33)32(24)17-21/h7,9-14,19,21-22,26H,4-6,8,15-18H2,1-3H3,(H,29,34)(H,30,35)/t19?,21-,22+,26+/m1/s1
• InChIKey: DDUCALYSAOIHKI-DORJDZTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-butylphenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}pentanamide
• IUPAC Traditional name: (2S)-N-(4-butylphenyl)-3-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: 164265753
• PubChem CID: 16402984

CALCULATED PROPERTIES

• Acid pKa: 13.537514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8804593
• LogD (pH = 7.4): 3.8804595
• Log P: 3.88046
• Molar Refractivity: 141.3642 cm^3
• Polarizability: 52.846283 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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