(2R)-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]butanoic acid

• ChemBase ID: 216491
• 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)C(CC)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C21H29N5O4/c1-5-13(4)17(18(27)23-16(12(2)3)19(28)29)24-21(30)26-11-10-25-15-9-7-6-8-14(15)22-20(25)26/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,23,27)(H,24,30)(H,28,29)/t13?,16-,17+/m1/s1
• InChIKey: BSXPESPJBOPAOJ-IIZJFRANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-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]butanoic acid
• IUPAC Traditional name: (2R)-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]butanoic acid

Database IDs

• PubChem SID: 164272401
• PubChem CID: 16406806

CALCULATED PROPERTIES

• Acid pKa: 3.7521787
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9545733
• LogD (pH = 7.4): -0.57246447
• Log P: 2.5883765
• Molar Refractivity: 109.3899 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