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

C43H56FN5O5S — CID 159725124

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

methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate (PubChem CID 159725124) has the molecular formula C43H56FN5O5S and a molecular weight of 774.02 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
• PubChem CID: 159725124
• Molecular Formula: C43H56FN5O5S
• Molecular Weight: 774.02 g/mol
• Exact Mass: 773.40
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
• SMILES: C=CC(=O)NC1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](Cn5ccnc5CC)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)cc2)C1
• InChI: InChI=1S/C43H56FN5O5S/c1-4-40-45-18-21-48(40)29-43(33-9-7-10-34(44)23-33,39-11-6-8-31(39)22-42(51)54-3)32-16-19-47(20-17-32)26-30-27-49(28-30)36-12-14-37(15-13-36)55(52,53)38-24-35(25-38)46-41(50)5-2/h5,7,9-10,12-15,18,21,23,30-32,35,38-39H,2,4,6,8,11,16-17,19-20,22,24-29H2,1,3H3,(H,46,50)/t31-,35?,38?,39+,43+/m1/s1
• InChIKey: RJHSKYWNAFMXBT-YADIMSGYSA-N
• XLogP: 5.96
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.02
LogP ≤ 5	5.96
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 methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate (CID 159725124) is methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate.

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

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate is C=CC(=O)NC1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](Cn5ccnc5CC)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)cc2)C1.

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

The InChIKey is RJHSKYWNAFMXBT-YADIMSGYSA-N. The full InChI is InChI=1S/C43H56FN5O5S/c1-4-40-45-18-21-48(40)29-43(33-9-7-10-34(44)23-33,39-11-6-8-31(39)22-42(51)54-3)32-16-19-47(20-17-32)26-30-27-49(28-30)36-12-14-37(15-13-36)55(52,53)38-24-35(25-38)46-41(50)5-2/h5,7,9-10,12-15,18,21,23,30-32,35,38-39H,2,4,6,8,11,16-17,19-20,22,24-29H2,1,3H3,(H,46,50)/t31-,35?,38?,39+,43+/m1/s1.

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

methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate has a molecular weight of 774.02 g/mol, XLogP of 5.96, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate is sourced from PubChem (CID 159725124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).