(2S)-1-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211131
• Molecular Formular: C22H29N3O6
• Molecular Mass: 431.48216
• Monoisotopic Mass: 431.20563566
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(C)C
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C22H29N3O6/c1-12(2)19(21(27)25-8-6-7-15(25)22(28)29)23-20(26)17-11-14-16(24(17)3)9-13(30-4)10-18(14)31-5/h9-12,15,19H,6-8H2,1-5H3,(H,23,26)(H,28,29)/t15-,19-/m0/s1
• InChIKey: XUNJTZNAIXYURM-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164267041
• PubChem CID: 16403677

CALCULATED PROPERTIES

• Acid pKa: 3.8330855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.025204739
• LogD (pH = 7.4): -1.6018299
• Log P: 1.6450481
• Molar Refractivity: 113.3808 cm^3
• Polarizability: 44.618343 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds