(2R)-1-[(2S)-4-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 216363
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: c12N(C(=O)N[C@H](C(=O)N3[C@@H](C(=O)O)CCC3)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C21H27N5O4/c1-13(2)12-15(18(27)24-9-5-8-17(24)19(28)29)23-21(30)26-11-10-25-16-7-4-3-6-14(16)22-20(25)26/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3,(H,23,30)(H,28,29)/t15-,17+/m0/s1
• InChIKey: DPLKMBRSWBOWJM-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272273
• PubChem CID: 11920930

CALCULATED PROPERTIES

• Acid pKa: 3.661381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17070296
• LogD (pH = 7.4): -1.3027335
• Log P: 1.8789914
• Molar Refractivity: 108.1604 cm^3
• Polarizability: 43.05604 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds