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

C44H54F2N4O5S — CID 157206914

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

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate (PubChem CID 157206914) has the molecular formula C44H54F2N4O5S and a molecular weight of 789.00 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
• PubChem CID: 157206914
• Molecular Formula: C44H54F2N4O5S
• Molecular Weight: 789.00 g/mol
• Exact Mass: 788.38
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
• SMILES: C=CC(=O)Nc1cccc(S(=O)(=O)c2ccc(N3CC(C)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)c(F)c2)c1
• InChI: InChI=1S/C44H54F2N4O5S/c1-4-41(51)47-35-12-7-13-36(25-35)56(53,54)37-15-16-40(39(46)26-37)50-28-43(2,29-50)27-49-21-17-32(18-22-49)44(30-48-19-8-20-48,33-10-6-11-34(45)24-33)38-14-5-9-31(38)23-42(52)55-3/h4,6-7,10-13,15-16,24-26,31-32,38H,1,5,8-9,14,17-23,27-30H2,2-3H3,(H,47,51)/t31-,38+,44+/m1/s1
• InChIKey: ARLPGASFQWVMAY-QSYJWNKKSA-N
• XLogP: 7.08
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.00
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
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 methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate (CID 157206914) is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate.

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

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate is C=CC(=O)Nc1cccc(S(=O)(=O)c2ccc(N3CC(C)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)c(F)c2)c1.

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

The InChIKey is ARLPGASFQWVMAY-QSYJWNKKSA-N. The full InChI is InChI=1S/C44H54F2N4O5S/c1-4-41(51)47-35-12-7-13-36(25-35)56(53,54)37-15-16-40(39(46)26-37)50-28-43(2,29-50)27-49-21-17-32(18-22-49)44(30-48-19-8-20-48,33-10-6-11-34(45)24-33)38-14-5-9-31(38)23-42(52)55-3/h4,6-7,10-13,15-16,24-26,31-32,38H,1,5,8-9,14,17-23,27-30H2,2-3H3,(H,47,51)/t31-,38+,44+/m1/s1.

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

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate has a molecular weight of 789.00 g/mol, XLogP of 7.08, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]-3-methylazetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate is sourced from PubChem (CID 157206914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).