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

C39H44FN5O5S — CID 156542465

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

methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate (PubChem CID 156542465) has the molecular formula C39H44FN5O5S and a molecular weight of 713.88 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
• PubChem CID: 156542465
• Molecular Formula: C39H44FN5O5S
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.30
• IUPAC Name: methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
• SMILES: C=CC(=O)Nc1cccc(S(=O)(=O)c2ccc(N3CC(CN4CCC(C(C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)c1
• InChI: InChI=1S/C39H44FN5O5S/c1-3-37(46)42-31-9-5-10-34(22-31)51(48,49)33-15-13-32(14-16-33)45-24-27(25-45)23-44-19-17-28(18-20-44)39(26-41,29-7-4-8-30(40)21-29)35-11-6-12-36(35)43-38(47)50-2/h3-5,7-10,13-16,21-22,27-28,35-36H,1,6,11-12,17-20,23-25H2,2H3,(H,42,46)(H,43,47)/t35-,36-,39?/m0/s1
• InChIKey: NEYHMGVJGXSGLB-WUVOKRNMSA-N
• XLogP: 5.92
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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 methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate (CID 156542465) is methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate.

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

The canonical SMILES for methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate is C=CC(=O)Nc1cccc(S(=O)(=O)c2ccc(N3CC(CN4CCC(C(C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)c1.

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

The InChIKey is NEYHMGVJGXSGLB-WUVOKRNMSA-N. The full InChI is InChI=1S/C39H44FN5O5S/c1-3-37(46)42-31-9-5-10-34(22-31)51(48,49)33-15-13-32(14-16-33)45-24-27(25-45)23-44-19-17-28(18-20-44)39(26-41,29-7-4-8-30(40)21-29)35-11-6-12-36(35)43-38(47)50-2/h3-5,7-10,13-16,21-22,27-28,35-36H,1,6,11-12,17-20,23-25H2,2H3,(H,42,46)(H,43,47)/t35-,36-,39?/m0/s1.

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

methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate has a molecular weight of 713.88 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 156542465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).