5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[1-(2-methylpropyl)-1H-indol-4-yl]pentanamide

• ChemBase ID: 226400
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: n1(c2c(cc1)c(NC(=O)CCCC[C@H]1[C@H]3NC(=O)N[C@H]3CS1)ccc2)CC(C)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C
• InChI: InChI=1S/C22H30N4O2S/c1-14(2)12-26-11-10-15-16(6-5-7-18(15)26)23-20(27)9-4-3-8-19-21-17(13-29-19)24-22(28)25-21/h5-7,10-11,14,17,19,21H,3-4,8-9,12-13H2,1-2H3,(H,23,27)(H2,24,25,28)/t17-,19-,21-/m0/s1
• InChIKey: JRRSZCBDCAHUHU-CUWPLCDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[1-(2-methylpropyl)-1H-indol-4-yl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[1-(2-methylpropyl)indol-4-yl]pentanamide

Database IDs

• PubChem SID: 164282310
• PubChem CID: 71692341

CALCULATED PROPERTIES

• Acid pKa: 13.040534
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.3204668
• LogD (pH = 7.4): 3.3204658
• Log P: 3.3204668
• Molar Refractivity: 118.0556 cm^3
• Polarizability: 46.379055 Å^3
• Polar Surface Area: 75.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds