(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]-3-phenylpropanoic acid

• ChemBase ID: 216169
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc3ccccc3)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C25H29N5O4/c1-16(2)14-19(22(31)26-20(23(32)33)15-17-8-4-3-5-9-17)28-25(34)30-13-12-29-21-11-7-6-10-18(21)27-24(29)30/h3-11,16,19-20H,12-15H2,1-2H3,(H,26,31)(H,28,34)(H,32,33)/t19-,20-/m0/s1
• InChIKey: RWSJPESCUJCQNS-PMACEKPBSA-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]-3-phenylpropanoic acid
• IUPAC Traditional 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-carbonylamino}pentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164272079
• PubChem CID: 16406610

CALCULATED PROPERTIES

• Acid pKa: 3.7576106
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6515735
• LogD (pH = 7.4): 0.12110387
• Log P: 3.280784
• Molar Refractivity: 125.0903 cm^3
• Polarizability: 49.669796 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds