3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(6-methylheptan-2-yl)propanamide

• ChemBase ID: 219259
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC(CCCC(C)C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(CCCC(NC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C24H34N4O3/c1-16(2)7-6-8-17(3)26-22(29)12-11-21-23(30)28(24(31)27-21)14-13-18-15-25-20-10-5-4-9-19(18)20/h4-5,9-10,15-17,21,25H,6-8,11-14H2,1-3H3,(H,26,29)(H,27,31)/t17?,21-/m0/s1
• InChIKey: DEFCISKAOIUPOF-LFABVHOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(6-methylheptan-2-yl)propanamide
• IUPAC Traditional name: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(6-methylheptan-2-yl)propanamide

Database IDs

• PubChem SID: 164275169
• PubChem CID: 16409173

CALCULATED PROPERTIES

• Acid pKa: 12.111733
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4343283
• LogD (pH = 7.4): 3.434321
• Log P: 3.4343293
• Molar Refractivity: 120.4431 cm^3
• Polarizability: 47.888603 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds