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

• ChemBase ID: 216731
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCCCCNC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C22H31N5O4/c1-15(2)14-17(20(29)30)24-19(28)10-4-3-7-11-23-22(31)27-13-12-26-18-9-6-5-8-16(18)25-21(26)27/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3,(H,23,31)(H,24,28)(H,29,30)/t17-/m0/s1
• InChIKey: VZVRRRQBKQFQOB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272641
• PubChem CID: 8016301

CALCULATED PROPERTIES

• Acid pKa: 4.2755284
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3476454
• LogD (pH = 7.4): -0.38468438
• Log P: 2.598198
• Molar Refractivity: 114.6338 cm^3
• Polarizability: 45.61332 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds