(2S)-3-methyl-2-[(2S)-4-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]butanoic acid

• ChemBase ID: 216545
• Molecular Formular: C21H29N5O4
• Molecular Mass: 415.48606
• Monoisotopic Mass: 415.22195443
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C21H29N5O4/c1-12(2)11-15(18(27)24-17(13(3)4)19(28)29)23-21(30)26-10-9-25-16-8-6-5-7-14(16)22-20(25)26/h5-8,12-13,15,17H,9-11H2,1-4H3,(H,23,30)(H,24,27)(H,28,29)/t15-,17-/m0/s1
• InChIKey: AKWYEFSAEVMHJA-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-4-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-4-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}pentanamido]butanoic acid

Database IDs

• PubChem SID: 164272455
• PubChem CID: 8016179

CALCULATED PROPERTIES

• Acid pKa: 3.7521794
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.87661964
• LogD (pH = 7.4): -0.65041816
• Log P: 2.5104206
• Molar Refractivity: 109.4669 cm^3
• Polarizability: 43.77653 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds