[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid

C43H57FN6O5S — CID 156513827

About [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid

[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid (PubChem CID 156513827) has the molecular formula C43H57FN6O5S and a molecular weight of 789.03 g/mol. Its IUPAC name is [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid
• PubChem CID: 156513827
• Molecular Formula: C43H57FN6O5S
• Molecular Weight: 789.03 g/mol
• Exact Mass: 788.41
• IUPAC Name: [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid
• SMILES: C=CC(=O)NC1CCC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](Cn5ccnc5CC)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)O)CC4)C3)cc2)CC1
• InChI: InChI=1S/C43H57FN6O5S/c1-3-40-45-21-24-49(40)29-43(32-7-5-8-33(44)25-32,38-9-6-10-39(38)47-42(52)53)31-19-22-48(23-20-31)26-30-27-50(28-30)35-13-17-37(18-14-35)56(54,55)36-15-11-34(12-16-36)46-41(51)4-2/h4-5,7-8,13-14,17-18,21,24-25,30-31,34,36,38-39,47H,2-3,6,9-12,15-16,19-20,22-23,26-29H2,1H3,(H,46,51)(H,52,53)/t34?,36?,38-,39-,43-/m0/s1
• InChIKey: CCZQREFYTMVEBM-VTLIWHFWSA-N
• XLogP: 6.19
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid?

The IUPAC name of [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid (CID 156513827) is [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid.

What is the SMILES notation for [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid?

The canonical SMILES for [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid is C=CC(=O)NC1CCC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](Cn5ccnc5CC)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)O)CC4)C3)cc2)CC1.

What is the InChIKey of [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid?

The InChIKey is CCZQREFYTMVEBM-VTLIWHFWSA-N. The full InChI is InChI=1S/C43H57FN6O5S/c1-3-40-45-21-24-49(40)29-43(32-7-5-8-33(44)25-32,38-9-6-10-39(38)47-42(52)53)31-19-22-48(23-20-31)26-30-27-50(28-30)35-13-17-37(18-14-35)56(54,55)36-15-11-34(12-16-36)46-41(51)4-2/h4-5,7-8,13-14,17-18,21,24-25,30-31,34,36,38-39,47H,2-3,6,9-12,15-16,19-20,22-23,26-29H2,1H3,(H,46,51)(H,52,53)/t34?,36?,38-,39-,43-/m0/s1.

What are the key properties of [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid?

[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid has a molecular weight of 789.03 g/mol, XLogP of 6.19, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 156513827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).