[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid

C38H42FN5O5S — CID 156513694

About [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid

[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid (PubChem CID 156513694) has the molecular formula C38H42FN5O5S and a molecular weight of 699.85 g/mol. Its IUPAC name is [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
• PubChem CID: 156513694
• Molecular Formula: C38H42FN5O5S
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.29
• IUPAC Name: [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
• SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)O)CC4)C3)cc2)cc1
• InChI: InChI=1S/C38H42FN5O5S/c1-2-36(45)41-30-9-13-32(14-10-30)50(48,49)33-15-11-31(12-16-33)44-23-26(24-44)22-43-19-17-27(18-20-43)38(25-40,28-5-3-6-29(39)21-28)34-7-4-8-35(34)42-37(46)47/h2-3,5-6,9-16,21,26-27,34-35,42H,1,4,7-8,17-20,22-24H2,(H,41,45)(H,46,47)/t34-,35-,38-/m0/s1
• InChIKey: FUWUTKPSODZPRK-XFKJAIHHSA-N
• XLogP: 5.83
• TPSA: 142.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid?

The IUPAC name of [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid (CID 156513694) is [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid.

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

The canonical SMILES for [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid is C=CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)O)CC4)C3)cc2)cc1.

What is the InChIKey of [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid?

The InChIKey is FUWUTKPSODZPRK-XFKJAIHHSA-N. The full InChI is InChI=1S/C38H42FN5O5S/c1-2-36(45)41-30-9-13-32(14-10-30)50(48,49)33-15-11-31(12-16-33)44-23-26(24-44)22-43-19-17-27(18-20-43)38(25-40,28-5-3-6-29(39)21-28)34-7-4-8-35(34)42-37(46)47/h2-3,5-6,9-16,21,26-27,34-35,42H,1,4,7-8,17-20,22-24H2,(H,41,45)(H,46,47)/t34-,35-,38-/m0/s1.

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

[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid has a molecular weight of 699.85 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 156513694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).