(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]butanoic acid

• ChemBase ID: 216208
• Molecular Formular: C21H29N5O4
• Molecular Mass: 415.48606
• Monoisotopic Mass: 415.22195443
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCCCCNC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C21H29N5O4/c1-14(2)18(19(28)29)24-17(27)10-4-3-7-11-22-21(30)26-13-12-25-16-9-6-5-8-15(16)23-20(25)26/h5-6,8-9,14,18H,3-4,7,10-13H2,1-2H3,(H,22,30)(H,24,27)(H,28,29)/t18-/m0/s1
• InChIKey: ZXYBFPKQCVGTGC-SFHVURJKSA-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]butanoic 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)butanoic acid

Database IDs

• PubChem SID: 164272118
• PubChem CID: 8015918

CALCULATED PROPERTIES

• Acid pKa: 4.2196527
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.92798066
• LogD (pH = 7.4): -0.7908309
• Log P: 2.2315829
• Molar Refractivity: 109.9558 cm^3
• Polarizability: 43.77653 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds