methyl (2S)-3-(1H-indol-3-yl)-2-{[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidin-2-yl]formamido}propanoate

• ChemBase ID: 201493
• Molecular Formular: C25H23N3O6
• Molecular Mass: 461.46662
• Monoisotopic Mass: 461.15868547
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)N[C@H](C(=O)OC)Cc2c[nH]c3c2cccc3)CCC1=O
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C25H23N3O6/c1-33-25(32)19(12-14-13-26-18-9-5-4-6-15(14)18)27-22(30)20-10-11-21(29)28(20)23-16-7-2-3-8-17(16)24(31)34-23/h2-9,13,19-20,23,26H,10-12H2,1H3,(H,27,30)/t19-,20-,23?/m0/s1
• InChIKey: DPBPWXVZFNJJOC-ZXTYOHMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(1H-indol-3-yl)-2-{[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidin-2-yl]formamido}propanoate
• IUPAC Traditional name: methyl (2S)-3-(1H-indol-3-yl)-2-{[(2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidin-2-yl]formamido}propanoate

Database IDs

• PubChem SID: 164257403
• PubChem CID: 16399861

CALCULATED PROPERTIES

• Acid pKa: 11.888243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3807728
• LogD (pH = 7.4): 2.3807604
• Log P: 2.380773
• Molar Refractivity: 120.163 cm^3
• Polarizability: 47.853962 Å^3
• Polar Surface Area: 117.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds