methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

C48H65FN6O5S — CID 161244632

About methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (PubChem CID 161244632) has the molecular formula C48H65FN6O5S and a molecular weight of 857.15 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• PubChem CID: 161244632
• Molecular Formula: C48H65FN6O5S
• Molecular Weight: 857.15 g/mol
• Exact Mass: 856.47
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• SMILES: C=CC(=O)Nc1cc(N(C)CCN(C)C)cc(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)cc2)c1
• InChI: InChI=1S/C48H65FN6O5S/c1-6-46(56)50-40-28-42(52(4)25-24-51(2)3)30-44(29-40)61(58,59)43-16-14-41(15-17-43)55-32-35(33-55)31-53-22-18-37(19-23-53)48(34-54-20-9-21-54,38-11-8-12-39(49)27-38)45-13-7-10-36(45)26-47(57)60-5/h6,8,11-12,14-17,27-30,35-37,45H,1,7,9-10,13,18-26,31-34H2,2-5H3,(H,50,56)/t36-,45+,48+/m1/s1
• InChIKey: VALSSVHUBSDSIH-ZQJYTKMRSA-N
• XLogP: 6.55
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.15
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (CID 161244632) is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is C=CC(=O)Nc1cc(N(C)CCN(C)C)cc(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(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-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The InChIKey is VALSSVHUBSDSIH-ZQJYTKMRSA-N. The full InChI is InChI=1S/C48H65FN6O5S/c1-6-46(56)50-40-28-42(52(4)25-24-51(2)3)30-44(29-40)61(58,59)43-16-14-41(15-17-43)55-32-35(33-55)31-53-22-18-37(19-23-53)48(34-54-20-9-21-54,38-11-8-12-39(49)27-38)45-13-7-10-36(45)26-47(57)60-5/h6,8,11-12,14-17,27-30,35-37,45H,1,7,9-10,13,18-26,31-34H2,2-5H3,(H,50,56)/t36-,45+,48+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate has a molecular weight of 857.15 g/mol, XLogP of 6.55, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 161244632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).