[2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate

C41H52F2N6O5S — CID 174985951

About [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate

[2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate (PubChem CID 174985951) has the molecular formula C41H52F2N6O5S and a molecular weight of 778.97 g/mol. Its IUPAC name is [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate.

Molecular Properties

• Compound Name: [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate
• PubChem CID: 174985951
• Molecular Formula: C41H52F2N6O5S
• Molecular Weight: 778.97 g/mol
• Exact Mass: 778.37
• IUPAC Name: [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate
• SMILES: C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](Cn5ccnc5CC)(c5cccc(F)c5)C5CCCC5(C)OC(N)=O)CC4)C3)cc2)C1
• InChI: InChI=1S/C41H52F2N6O5S/c1-4-36-45-18-21-47(36)28-41(30-8-6-9-31(42)22-30,35-10-7-17-39(35,3)54-38(44)51)29-15-19-46(20-16-29)25-40(43)26-49(27-40)32-11-13-33(14-12-32)55(52,53)34-23-48(24-34)37(50)5-2/h5-6,8-9,11-14,18,21-22,29,34-35H,2,4,7,10,15-17,19-20,23-28H2,1,3H3,(H2,44,51)/t35?,39?,41-/m0/s1
• InChIKey: CVAZZJBSSBLSFB-JQWIPSOISA-N
• XLogP: 5.29
• TPSA: 131.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate?

The IUPAC name of [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate (CID 174985951) is [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate.

What is the SMILES notation for [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate?

The canonical SMILES for [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate is C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](Cn5ccnc5CC)(c5cccc(F)c5)C5CCCC5(C)OC(N)=O)CC4)C3)cc2)C1.

What is the InChIKey of [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate?

The InChIKey is CVAZZJBSSBLSFB-JQWIPSOISA-N. The full InChI is InChI=1S/C41H52F2N6O5S/c1-4-36-45-18-21-47(36)28-41(30-8-6-9-31(42)22-30,35-10-7-17-39(35,3)54-38(44)51)29-15-19-46(20-16-29)25-40(43)26-49(27-40)32-11-13-33(14-12-32)55(52,53)34-23-48(24-34)37(50)5-2/h5-6,8-9,11-14,18,21-22,29,34-35H,2,4,7,10,15-17,19-20,23-28H2,1,3H3,(H2,44,51)/t35?,39?,41-/m0/s1.

What are the key properties of [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate?

[2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate has a molecular weight of 778.97 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate is sourced from PubChem (CID 174985951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).