methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate

C51H70F2N6O6S — CID 161013242

About methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate (PubChem CID 161013242) has the molecular formula C51H70F2N6O6S and a molecular weight of 933.22 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate
• PubChem CID: 161013242
• Molecular Formula: C51H70F2N6O6S
• Molecular Weight: 933.22 g/mol
• Exact Mass: 932.50
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate
• SMILES: COC(=O)C[C@H]1CCC[C@@H]1[C@](CN1CCCC1=O)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CCCCC5)C4)c(CN4CC(F)C4)c3)C2)CC1
• InChI: InChI=1S/C51H70F2N6O6S/c1-65-50(62)26-38-9-5-12-46(38)51(36-57-22-8-14-48(57)60,41-10-6-11-42(52)27-41)40-17-23-55(24-18-40)28-37-29-58(30-37)44-15-16-47(39(25-44)31-56-32-43(53)33-56)66(63,64)45-34-59(35-45)49(61)13-7-21-54-19-3-2-4-20-54/h6-7,10-11,13,15-16,25,27,37-38,40,43,45-46H,2-5,8-9,12,14,17-24,26,28-36H2,1H3/b13-7+/t38-,46+,51+/m1/s1
• InChIKey: TXJRQVFPVZTEGT-DZVMUSDOSA-N
• XLogP: 5.69
• TPSA: 114.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.22
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate (CID 161013242) is methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate is COC(=O)C[C@H]1CCC[C@@H]1[C@](CN1CCCC1=O)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CCCCC5)C4)c(CN4CC(F)C4)c3)C2)CC1.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate?

The InChIKey is TXJRQVFPVZTEGT-DZVMUSDOSA-N. The full InChI is InChI=1S/C51H70F2N6O6S/c1-65-50(62)26-38-9-5-12-46(38)51(36-57-22-8-14-48(57)60,41-10-6-11-42(52)27-41)40-17-23-55(24-18-40)28-37-29-58(30-37)44-15-16-47(39(25-44)31-56-32-43(53)33-56)66(63,64)45-34-59(35-45)49(61)13-7-21-54-19-3-2-4-20-54/h6-7,10-11,13,15-16,25,27,37-38,40,43,45-46H,2-5,8-9,12,14,17-24,26,28-36H2,1H3/b13-7+/t38-,46+,51+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate has a molecular weight of 933.22 g/mol, XLogP of 5.69, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-1-[1-[[1-[3-[(3-fluoroazetidin-1-yl)methyl]-4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 161013242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).