(2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C48H54ClF2N7O8S — CID 167094034

About (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167094034) has the molecular formula C48H54ClF2N7O8S and a molecular weight of 962.52 g/mol. Its IUPAC name is (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167094034
• Molecular Formula: C48H54ClF2N7O8S
• Molecular Weight: 962.52 g/mol
• Exact Mass: 961.34
• IUPAC Name: (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)COCCCOCCCCOc1ccc(N2C(=S)N(c3cc(Cl)c(C#N)cc3F)C(=O)C2(C)C)cc1F)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
• InChI: InChI=1S/C48H54ClF2N7O8S/c1-47(2,3)42(44(61)56-17-8-10-37(56)43(60)54-26-30-11-13-31(14-12-30)40-27-53-29-66-40)55-41(59)28-64-20-9-19-63-18-6-7-21-65-39-16-15-33(23-36(39)51)58-46(67)57(45(62)48(58,4)5)38-24-34(49)32(25-52)22-35(38)50/h11-16,22-24,27,29,37,42H,6-10,17-21,26,28H2,1-5H3,(H,54,60)(H,55,59)/t37-,42?/m0/s1
• InChIKey: MVHWLWDMFMZCJV-XPELXJMBSA-N
• XLogP: 7.48
• TPSA: 179.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.52
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167094034) is (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)C(NC(=O)COCCCOCCCCOc1ccc(N2C(=S)N(c3cc(Cl)c(C#N)cc3F)C(=O)C2(C)C)cc1F)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1.

What is the InChIKey of (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MVHWLWDMFMZCJV-XPELXJMBSA-N. The full InChI is InChI=1S/C48H54ClF2N7O8S/c1-47(2,3)42(44(61)56-17-8-10-37(56)43(60)54-26-30-11-13-31(14-12-30)40-27-53-29-66-40)55-41(59)28-64-20-9-19-63-18-6-7-21-65-39-16-15-33(23-36(39)51)58-46(67)57(45(62)48(58,4)5)38-24-34(49)32(25-52)22-35(38)50/h11-16,22-24,27,29,37,42H,6-10,17-21,26,28H2,1-5H3,(H,54,60)(H,55,59)/t37-,42?/m0/s1.

What are the key properties of (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 962.52 g/mol, XLogP of 7.48, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[2-[3-[4-[4-[3-(5-chloro-4-cyano-2-fluorophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167094034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).