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

• ChemBase ID: 198277
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCCCC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCCNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-2-3-7-13-27-25(32)22(15-19-9-5-4-6-10-19)28-26(33)29-16-20-14-21(18-29)23-11-8-12-24(31)30(23)17-20/h4-6,8-12,20-22H,2-3,7,13-18H2,1H3,(H,27,32)(H,28,33)/t20-,21+,22+/m1/s1
• InChIKey: CHOGDCRJNDVTJI-FSSWDIPSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254187
• PubChem CID: 1752825

CALCULATED PROPERTIES

• Acid pKa: 14.883891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.108494
• LogD (pH = 7.4): 2.1084943
• Log P: 2.1084943
• Molar Refractivity: 130.4586 cm^3
• Polarizability: 49.254307 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