(2S)-4-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: 216403
• 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)CC(C)C)C(CC)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C22H31N5O4/c1-5-14(4)18(19(28)23-16(20(29)30)12-13(2)3)25-22(31)27-11-10-26-17-9-7-6-8-15(17)24-21(26)27/h6-9,13-14,16,18H,5,10-12H2,1-4H3,(H,23,28)(H,25,31)(H,29,30)/t14?,16-,18-/m0/s1
• InChIKey: XXAATMWWTYYOLI-CMTKHDEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-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)-4-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: 164272313
• PubChem CID: 16406754

CALCULATED PROPERTIES

• Acid pKa: 3.8076234
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3766754
• LogD (pH = 7.4): -0.1805851
• Log P: 2.9638677
• Molar Refractivity: 114.0679 cm^3
• Polarizability: 45.61332 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