(2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211027
• 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)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C21H26ClN3O4/c1-4-12(2)18(20(27)25-9-5-6-16(25)21(28)29)23-19(26)17-11-13-10-14(22)7-8-15(13)24(17)3/h7-8,10-12,16,18H,4-6,9H2,1-3H3,(H,23,26)(H,28,29)/t12?,16-,18-/m0/s1
• InChIKey: CJTXEFHQAZFYBT-YSAJCMGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164266937
• PubChem CID: 16403616

CALCULATED PROPERTIES

• Acid pKa: 3.8796859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3837187
• LogD (pH = 7.4): -0.21496588
• Log P: 3.009004
• Molar Refractivity: 109.8602 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