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

• ChemBase ID: 212133
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)N[C@@H](C(CC)C)CO)C)c2)C
• Canonical SMILES: OC[C@H](C(CC)C)NC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C22H28N4O3/c1-5-12(2)19(11-27)26-21(28)14(4)24-22(29)18-10-16-15-8-6-7-9-17(15)25-20(16)13(3)23-18/h6-10,12,14,19,25,27H,5,11H2,1-4H3,(H,24,29)(H,26,28)/t12?,14-,19+/m0/s1
• InChIKey: VIZINIYQOKUJPM-CATBPGAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268043
• PubChem CID: 16404273

CALCULATED PROPERTIES

• Acid pKa: 12.880959
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.9866897
• LogD (pH = 7.4): 1.9867657
• Log P: 1.986768
• Molar Refractivity: 111.115 cm^3
• Polarizability: 45.15663 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds