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

• ChemBase ID: 213652
• Molecular Formular: C21H27N3O5
• Molecular Mass: 401.45618
• Monoisotopic Mass: 401.19507098
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C21H27N3O5/c1-12(2)18(20(26)24-9-5-6-16(24)21(27)28)22-19(25)17-11-13-10-14(29-4)7-8-15(13)23(17)3/h7-8,10-12,16,18H,5-6,9H2,1-4H3,(H,22,25)(H,27,28)/t16-,18-/m0/s1
• InChIKey: KGGMUKPCMBFYJH-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269562
• PubChem CID: 11871014

CALCULATED PROPERTIES

• Acid pKa: 3.8416977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1407811
• LogD (pH = 7.4): -1.4400185
• Log P: 1.8027195
• Molar Refractivity: 106.9176 cm^3
• Polarizability: 42.078197 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds