(2S)-1-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211808
• Molecular Formular: C22H29N3O6
• Molecular Mass: 431.48216
• Monoisotopic Mass: 431.20563566
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)OC
• InChI: InChI=1S/C22H29N3O6/c1-12(2)18(21(27)25-10-6-7-14(25)22(28)29)23-20(26)15-11-13-16(30-4)8-9-17(31-5)19(13)24(15)3/h8-9,11-12,14,18H,6-7,10H2,1-5H3,(H,23,26)(H,28,29)/t14-,18-/m0/s1
• InChIKey: PVEHSUFJPRIBJW-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164267718
• PubChem CID: 16404084

CALCULATED PROPERTIES

• Acid pKa: 3.8497984
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.009073759
• LogD (pH = 7.4): -1.5937583
• Log P: 1.6450481
• Molar Refractivity: 113.3808 cm^3
• Polarizability: 44.624146 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds