(2S)-2-[(2S)-4-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]-2-phenylacetic acid

• ChemBase ID: 216566
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c3ccccc3)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C24H27N5O4/c1-15(2)14-18(21(30)27-20(22(31)32)16-8-4-3-5-9-16)26-24(33)29-13-12-28-19-11-7-6-10-17(19)25-23(28)29/h3-11,15,18,20H,12-14H2,1-2H3,(H,26,33)(H,27,30)(H,31,32)/t18-,20-/m0/s1
• InChIKey: XBPWLKPUHTUZBZ-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-4-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[(2S)-4-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}pentanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164272476
• PubChem CID: 16406855

CALCULATED PROPERTIES

• Acid pKa: 3.6219223
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2266202
• LogD (pH = 7.4): -0.22235642
• Log P: 2.9664166
• Molar Refractivity: 120.3353 cm^3
• Polarizability: 47.827003 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds