3-[(4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 219285
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCc1c[nH]c2c1cccc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O5/c29-22(25-10-9-16-12-26-18-4-2-1-3-17(16)18)8-6-19-23(30)28(24(31)27-19)13-15-5-7-20-21(11-15)33-14-32-20/h1-5,7,11-12,19,26H,6,8-10,13-14H2,(H,25,29)(H,27,31)/t19-/m0/s1
• InChIKey: PZBXBGYFAOJASA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164275195
• PubChem CID: 16409195

CALCULATED PROPERTIES

• Acid pKa: 11.498039
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8654047
• LogD (pH = 7.4): 1.8653712
• Log P: 1.8654054
• Molar Refractivity: 118.7796 cm^3
• Polarizability: 47.066475 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds