methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate

C36H44FN5O4S — CID 142446683

About methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate

methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (PubChem CID 142446683) has the molecular formula C36H44FN5O4S and a molecular weight of 661.84 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
• PubChem CID: 142446683
• Molecular Formula: C36H44FN5O4S
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.31
• IUPAC Name: methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
• SMILES: C#CS(=O)(=O)c1ccc(N2CC(CN3CCC(C(c4cccc(F)c4)([C@H]4CCC[C@@H]4NC(=O)OC)n4ccnc4CC)CC3)C2)cc1
• InChI: InChI=1S/C36H44FN5O4S/c1-4-34-38-18-21-42(34)36(28-8-6-9-29(37)22-28,32-10-7-11-33(32)39-35(43)46-3)27-16-19-40(20-17-27)23-26-24-41(25-26)30-12-14-31(15-13-30)47(44,45)5-2/h2,6,8-9,12-15,18,21-22,26-27,32-33H,4,7,10-11,16-17,19-20,23-25H2,1,3H3,(H,39,43)/t32-,33-,36?/m0/s1
• InChIKey: SEGOFMNWFTVQEA-JTXQMZLCSA-N
• XLogP: 5.07
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (CID 142446683) is methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is C#CS(=O)(=O)c1ccc(N2CC(CN3CCC(C(c4cccc(F)c4)([C@H]4CCC[C@@H]4NC(=O)OC)n4ccnc4CC)CC3)C2)cc1.

What is the InChIKey of methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?

The InChIKey is SEGOFMNWFTVQEA-JTXQMZLCSA-N. The full InChI is InChI=1S/C36H44FN5O4S/c1-4-34-38-18-21-42(34)36(28-8-6-9-29(37)22-28,32-10-7-11-33(32)39-35(43)46-3)27-16-19-40(20-17-27)23-26-24-41(25-26)30-12-14-31(15-13-30)47(44,45)5-2/h2,6,8-9,12-15,18,21-22,26-27,32-33H,4,7,10-11,16-17,19-20,23-25H2,1,3H3,(H,39,43)/t32-,33-,36?/m0/s1.

What are the key properties of methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?

methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate has a molecular weight of 661.84 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2S)-2-[(2-ethylimidazol-1-yl)-[1-[[1-(4-ethynylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 142446683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).