[(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate

C36H44FN5O5S — CID 153315464

About [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate

[(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate (PubChem CID 153315464) has the molecular formula C36H44FN5O5S and a molecular weight of 677.84 g/mol. Its IUPAC name is [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate
• PubChem CID: 153315464
• Molecular Formula: C36H44FN5O5S
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.30
• IUPAC Name: [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate
• SMILES: C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5OC(=O)NC)CC4)C3)cc2)C1
• InChI: InChI=1S/C36H44FN5O5S/c1-3-34(43)42-22-31(23-42)48(45,46)30-12-10-29(11-13-30)41-20-25(21-41)19-40-16-14-26(15-17-40)36(24-38,27-6-4-7-28(37)18-27)32-8-5-9-33(32)47-35(44)39-2/h3-4,6-7,10-13,18,25-26,31-33H,1,5,8-9,14-17,19-23H2,2H3,(H,39,44)/t32-,33-,36+/m0/s1
• InChIKey: YCHRNEMAHYDBHW-VLSLJKOQSA-N
• XLogP: 4.13
• TPSA: 123.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	4.13
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 [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate?

The IUPAC name of [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate (CID 153315464) is [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate.

What is the SMILES notation for [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate?

The canonical SMILES for [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate is C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5OC(=O)NC)CC4)C3)cc2)C1.

What is the InChIKey of [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate?

The InChIKey is YCHRNEMAHYDBHW-VLSLJKOQSA-N. The full InChI is InChI=1S/C36H44FN5O5S/c1-3-34(43)42-22-31(23-42)48(45,46)30-12-10-29(11-13-30)41-20-25(21-41)19-40-16-14-26(15-17-40)36(24-38,27-6-4-7-28(37)18-27)32-8-5-9-33(32)47-35(44)39-2/h3-4,6-7,10-13,18,25-26,31-33H,1,5,8-9,14-17,19-23H2,2H3,(H,39,44)/t32-,33-,36+/m0/s1.

What are the key properties of [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate?

[(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate has a molecular weight of 677.84 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 153315464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).