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

• ChemBase ID: 226737
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1c2ccn(c2ccc1)CCC(C)C
• Canonical SMILES: CC(CCn1ccc2c1cccc2NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C
• InChI: InChI=1S/C23H32N4O2S/c1-15(2)10-12-27-13-11-16-17(6-5-7-19(16)27)24-21(28)9-4-3-8-20-22-18(14-30-20)25-23(29)26-22/h5-7,11,13,15,18,20,22H,3-4,8-10,12,14H2,1-2H3,(H,24,28)(H2,25,26,29)/t18-,20-,22-/m0/s1
• InChIKey: ZQRVVLDYTGSQFM-VCOUNFBDSA-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-(3-methylbutyl)-1H-indol-4-yl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[1-(3-methylbutyl)indol-4-yl]pentanamide

Database IDs

• PubChem SID: 164282647
• PubChem CID: 71753890

CALCULATED PROPERTIES

• Acid pKa: 13.040543
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.6870816
• LogD (pH = 7.4): 3.6870809
• Log P: 3.6870818
• Molar Refractivity: 122.7336 cm^3
• Polarizability: 48.22187 Å^3
• Polar Surface Area: 75.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds