(2S)-1-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211786
• Molecular Formular: C21H27N3O5S
• Molecular Mass: 433.52118
• Monoisotopic Mass: 433.16714198
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C21H27N3O5S/c1-23-16-7-6-14(29-2)11-13(16)12-18(23)19(25)22-15(8-10-30-3)20(26)24-9-4-5-17(24)21(27)28/h6-7,11-12,15,17H,4-5,8-10H2,1-3H3,(H,22,25)(H,27,28)/t15-,17-/m0/s1
• InChIKey: ZRLMZETXWKZLOA-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267696
• PubChem CID: 16404072

CALCULATED PROPERTIES

• Acid pKa: 3.8038676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13181022
• LogD (pH = 7.4): -1.6939508
• Log P: 1.5666527
• Molar Refractivity: 115.0107 cm^3
• Polarizability: 45.14287 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds