(2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H58ClN7O8S — CID 167093942

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

(2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167093942) has the molecular formula C49H58ClN7O8S and a molecular weight of 940.56 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167093942
• Molecular Formula: C49H58ClN7O8S
• Molecular Weight: 940.56 g/mol
• Exact Mass: 939.38
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)COCCCOCCCCCOc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
• InChI: InChI=1S/C49H58ClN7O8S/c1-48(2,3)43(45(60)55-22-9-11-40(55)44(59)53-29-33-12-14-34(15-13-33)41-30-52-32-65-41)54-42(58)31-63-25-10-24-62-23-7-6-8-26-64-38-20-18-36(19-21-38)57-47(66)56(46(61)49(57,4)5)37-17-16-35(28-51)39(50)27-37/h12-21,27,30,32,40,43H,6-11,22-26,29,31H2,1-5H3,(H,53,59)(H,54,58)/t40-,43+/m0/s1
• InChIKey: YEZOKIJHXMQVRZ-KBWDKOKWSA-N
• XLogP: 7.59
• TPSA: 179.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.56
LogP ≤ 5	7.59
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-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167093942) is (2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]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-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)COCCCOCCCCCOc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1.

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

The InChIKey is YEZOKIJHXMQVRZ-KBWDKOKWSA-N. The full InChI is InChI=1S/C49H58ClN7O8S/c1-48(2,3)43(45(60)55-22-9-11-40(55)44(59)53-29-33-12-14-34(15-13-33)41-30-52-32-65-41)54-42(58)31-63-25-10-24-62-23-7-6-8-26-64-38-20-18-36(19-21-38)57-47(66)56(46(61)49(57,4)5)37-17-16-35(28-51)39(50)27-37/h12-21,27,30,32,40,43H,6-11,22-26,29,31H2,1-5H3,(H,53,59)(H,54,58)/t40-,43+/m0/s1.

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

(2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 940.56 g/mol, XLogP of 7.59, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[3-[5-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167093942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).