[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate

C41H52ClFN4O5S2 — CID 156884161

About [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate

[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate (PubChem CID 156884161) has the molecular formula C41H52ClFN4O5S2 and a molecular weight of 799.48 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
• PubChem CID: 156884161
• Molecular Formula: C41H52ClFN4O5S2
• Molecular Weight: 799.48 g/mol
• Exact Mass: 798.31
• IUPAC Name: [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
• SMILES: CC1(C)CC(CC(NC(=O)[C@H](CC2CCCCC2)SNC(=O)OC(c2cccc(F)c2)C(C)(C)c2cccc(Cl)c2)C(=O)C(C#N)=S2CCCC2)C(=O)N1
• InChI: InChI=1S/C41H52ClFN4O5S2/c1-40(2)24-28(37(49)46-40)22-32(35(48)34(25-44)54-18-8-9-19-54)45-38(50)33(20-26-12-6-5-7-13-26)53-47-39(51)52-36(27-14-10-17-31(43)21-27)41(3,4)29-15-11-16-30(42)23-29/h10-11,14-17,21,23,26,28,32-33,36H,5-9,12-13,18-20,22,24H2,1-4H3,(H,45,50)(H,46,49)(H,47,51)/t28?,32?,33-,36?/m0/s1
• InChIKey: PYZKJDFXCZRBHQ-XIWCSDNGSA-N
• XLogP: 8.33
• TPSA: 137.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.48
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?

The IUPAC name of [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate (CID 156884161) is [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?

The canonical SMILES for [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate is CC1(C)CC(CC(NC(=O)[C@H](CC2CCCCC2)SNC(=O)OC(c2cccc(F)c2)C(C)(C)c2cccc(Cl)c2)C(=O)C(C#N)=S2CCCC2)C(=O)N1.

What is the InChIKey of [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?

The InChIKey is PYZKJDFXCZRBHQ-XIWCSDNGSA-N. The full InChI is InChI=1S/C41H52ClFN4O5S2/c1-40(2)24-28(37(49)46-40)22-32(35(48)34(25-44)54-18-8-9-19-54)45-38(50)33(20-26-12-6-5-7-13-26)53-47-39(51)52-36(27-14-10-17-31(43)21-27)41(3,4)29-15-11-16-30(42)23-29/h10-11,14-17,21,23,26,28,32-33,36H,5-9,12-13,18-20,22,24H2,1-4H3,(H,45,50)(H,46,49)(H,47,51)/t28?,32?,33-,36?/m0/s1.

What are the key properties of [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?

[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate has a molecular weight of 799.48 g/mol, XLogP of 8.33, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate is sourced from PubChem (CID 156884161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).