(2S)-3-methyl-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]pentanoic acid

• ChemBase ID: 216263
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C(CC)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C22H31N5O4/c1-5-13(3)17(19(28)24-18(20(29)30)14(4)6-2)25-22(31)27-12-11-26-16-10-8-7-9-15(16)23-21(26)27/h7-10,13-14,17-18H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,31)(H,29,30)/t13?,14?,17-,18-/m0/s1
• InChIKey: ZRDZGZVFKZGFQP-GNNGFNCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-3-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}pentanamido]pentanoic acid

Database IDs

• PubChem SID: 164272173
• PubChem CID: 16406667

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4510592
• LogD (pH = 7.4): -0.10431368
• Log P: 3.0412886
• Molar Refractivity: 113.9909 cm^3
• Polarizability: 45.61332 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.8040361

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds