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

• ChemBase ID: 216529
• Molecular Formular: C20H26N6O5
• Molecular Mass: 430.45764
• Monoisotopic Mass: 430.19646796
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C20H26N6O5/c1-11(2)16(17(28)22-13(18(29)30)7-8-15(21)27)24-20(31)26-10-9-25-14-6-4-3-5-12(14)23-19(25)26/h3-6,11,13,16H,7-10H2,1-2H3,(H2,21,27)(H,22,28)(H,24,31)(H,29,30)/t13-,16-/m0/s1
• InChIKey: NUNQHNPNZZWQKS-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272439
• PubChem CID: 16406831

CALCULATED PROPERTIES

• Acid pKa: 3.563339
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7273852
• LogD (pH = 7.4): -3.1374092
• Log P: 0.058229838
• Molar Refractivity: 108.4059 cm^3
• Polarizability: 43.20413 Å^3
• Polar Surface Area: 159.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds