(2S)-2-phenyl-2-[6-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]acetic acid

• ChemBase ID: 216499
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)c3ccccc3)CCn1c1c(n2)cccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)CCCCCNC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C24H27N5O4/c30-20(27-21(22(31)32)17-9-3-1-4-10-17)13-5-2-8-14-25-24(33)29-16-15-28-19-12-7-6-11-18(19)26-23(28)29/h1,3-4,6-7,9-12,21H,2,5,8,13-16H2,(H,25,33)(H,27,30)(H,31,32)/t21-/m0/s1
• InChIKey: YCKLUOVLDFYRCC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenyl-2-[6-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]acetic acid
• IUPAC Traditional name: (S)-phenyl(6-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}hexanamido)acetic acid

Database IDs

• PubChem SID: 164272409
• PubChem CID: 16406810

CALCULATED PROPERTIES

• Acid pKa: 3.980058
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1770853
• LogD (pH = 7.4): -0.46206108
• Log P: 2.6148744
• Molar Refractivity: 120.8242 cm^3
• Polarizability: 47.827003 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds