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

• ChemBase ID: 198194
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)C(C)C)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C26H34N4O3/c1-16(2)19-8-10-21(11-9-19)27-25(32)24(17(3)4)28-26(33)29-13-18-12-20(15-29)22-6-5-7-23(31)30(22)14-18/h5-11,16-18,20,24H,12-15H2,1-4H3,(H,27,32)(H,28,33)/t18-,20+,24+/m1/s1
• InChIKey: SJSFEKLGSJHLFZ-WWEVIYMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-N-[4-(propan-2-yl)phenyl]butanamide
• IUPAC Traditional name: (2S)-N-(4-isopropylphenyl)-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: 164254104
• PubChem CID: 1752664

CALCULATED PROPERTIES

• Acid pKa: 13.532775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8337724
• LogD (pH = 7.4): 2.8337727
• Log P: 2.8337731
• Molar Refractivity: 132.1098 cm^3
• Polarizability: 49.164856 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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