(2S)-3-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: 216456
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)C(CC)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)CCCCCNC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C22H31N5O4/c1-3-15(2)19(20(29)30)25-18(28)11-5-4-8-12-23-22(31)27-14-13-26-17-10-7-6-9-16(17)24-21(26)27/h6-7,9-10,15,19H,3-5,8,11-14H2,1-2H3,(H,23,31)(H,25,28)(H,29,30)/t15?,19-/m0/s1
• InChIKey: XCTRPQGBIPSZOQ-FUBQLUNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-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)-3-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: 164272366
• PubChem CID: 16406786

CALCULATED PROPERTIES

• Acid pKa: 4.271866
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4221251
• LogD (pH = 7.4): -0.30937293
• Log P: 2.6761515
• Molar Refractivity: 114.5568 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