methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

C43H56F2N4O7S — CID 160840483

About methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (PubChem CID 160840483) has the molecular formula C43H56F2N4O7S and a molecular weight of 811.00 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• PubChem CID: 160840483
• Molecular Formula: C43H56F2N4O7S
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.38
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• SMILES: CC#CC(=O)N1CC(S(=O)(=O)c2ccc(OCCCN3CCC([C@@](CNC(C)=O)(c4cccc(F)c4)[C@H]4CCC[C@@H]4CC(=O)OC)CC3)cc2CN2CC(F)C2)C1
• InChI: InChI=1S/C43H56F2N4O7S/c1-4-8-41(51)49-27-38(28-49)57(53,54)40-14-13-37(21-32(40)24-48-25-36(45)26-48)56-20-7-17-47-18-15-33(16-19-47)43(29-46-30(2)50,34-10-6-11-35(44)23-34)39-12-5-9-31(39)22-42(52)55-3/h6,10-11,13-14,21,23,31,33,36,38-39H,5,7,9,12,15-20,22,24-29H2,1-3H3,(H,46,50)/t31-,39+,43+/m1/s1
• InChIKey: SHYSCJYWICWRFC-DITGADQBSA-N
• XLogP: 4.52
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	811.00
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (CID 160840483) is methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is CC#CC(=O)N1CC(S(=O)(=O)c2ccc(OCCCN3CCC([C@@](CNC(C)=O)(c4cccc(F)c4)[C@H]4CCC[C@@H]4CC(=O)OC)CC3)cc2CN2CC(F)C2)C1.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The InChIKey is SHYSCJYWICWRFC-DITGADQBSA-N. The full InChI is InChI=1S/C43H56F2N4O7S/c1-4-8-41(51)49-27-38(28-49)57(53,54)40-14-13-37(21-32(40)24-48-25-36(45)26-48)56-20-7-17-47-18-15-33(16-19-47)43(29-46-30(2)50,34-10-6-11-35(44)23-34)39-12-5-9-31(39)22-42(52)55-3/h6,10-11,13-14,21,23,31,33,36,38-39H,5,7,9,12,15-20,22,24-29H2,1-3H3,(H,46,50)/t31-,39+,43+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate has a molecular weight of 811.00 g/mol, XLogP of 4.52, 16 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-acetamido-1-[1-[3-[4-(1-but-2-ynoylazetidin-3-yl)sulfonyl-3-[(3-fluoroazetidin-1-yl)methyl]phenoxy]propyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 160840483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).