(2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 212727
• Molecular Formular: C21H26ClN3O4
• Molecular Mass: 419.90184
• Monoisotopic Mass: 419.16118401
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C21H26ClN3O4/c1-12(2)9-15(20(27)25-8-4-5-17(25)21(28)29)23-19(26)18-11-13-10-14(22)6-7-16(13)24(18)3/h6-7,10-12,15,17H,4-5,8-9H2,1-3H3,(H,23,26)(H,28,29)/t15-,17-/m0/s1
• InChIKey: OPHAWRYOHOYBLZ-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164268637
• PubChem CID: 11870976

CALCULATED PROPERTIES

• Acid pKa: 3.8796887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3057698
• LogD (pH = 7.4): -0.29291713
• Log P: 2.9310503
• Molar Refractivity: 109.9372 cm^3
• Polarizability: 43.278038 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds