(2S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

• ChemBase ID: 212549
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)C)c2)C
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C21H26N4O3/c1-11(2)18(10-26)25-20(27)13(4)23-21(28)17-9-15-14-7-5-6-8-16(14)24-19(15)12(3)22-17/h5-9,11,13,18,24,26H,10H2,1-4H3,(H,23,28)(H,25,27)/t13-,18+/m0/s1
• InChIKey: DKPUFUPKZQKGIQ-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

Database IDs

• PubChem SID: 164268459
• PubChem CID: 8015804

CALCULATED PROPERTIES

• Acid pKa: 12.879308
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.542121
• LogD (pH = 7.4): 1.5421971
• Log P: 1.5421994
• Molar Refractivity: 106.514 cm^3
• Polarizability: 43.312584 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds