(2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C46H53N7O9S2 — CID 160727667

About (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 160727667) has the molecular formula C46H53N7O9S2 and a molecular weight of 912.10 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 160727667
• Molecular Formula: C46H53N7O9S2
• Molecular Weight: 912.10 g/mol
• Exact Mass: 911.33
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C)NC(C)=O)cc3)C2=S)cc1C
• InChI: InChI=1S/C46H53N7O9S2/c1-28-22-35(12-15-38(28)47-7)52-44(58)46(5,6)53(45(52)63)34-10-13-37(14-11-34)61-20-18-59-16-17-60-19-21-62-40-23-32(41-29(2)49-27-64-41)8-9-33(40)25-48-42(56)39-24-36(55)26-51(39)43(57)30(3)50-31(4)54/h8-15,22-23,27,30,36,39,55H,16-21,24-26H2,1-6H3,(H,48,56)(H,50,54)/t30-,36+,39-/m0/s1
• InChIKey: RTXOPUADEBRKKI-ZLAMPTBQSA-N
• XLogP: 5.49
• TPSA: 176.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.10
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 160727667) is (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C)NC(C)=O)cc3)C2=S)cc1C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is RTXOPUADEBRKKI-ZLAMPTBQSA-N. The full InChI is InChI=1S/C46H53N7O9S2/c1-28-22-35(12-15-38(28)47-7)52-44(58)46(5,6)53(45(52)63)34-10-13-37(14-11-34)61-20-18-59-16-17-60-19-21-62-40-23-32(41-29(2)49-27-64-41)8-9-33(40)25-48-42(56)39-24-36(55)26-51(39)43(57)30(3)50-31(4)54/h8-15,22-23,27,30,36,39,55H,16-21,24-26H2,1-6H3,(H,48,56)(H,50,54)/t30-,36+,39-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 912.10 g/mol, XLogP of 5.49, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-acetamidopropanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 160727667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).