(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-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

C48H57N7O9S2 — CID 147197009

About (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-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-acetamido-3-methylbutanoyl]-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 147197009) has the molecular formula C48H57N7O9S2 and a molecular weight of 940.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-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-acetamido-3-methylbutanoyl]-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: 147197009
• Molecular Formula: C48H57N7O9S2
• Molecular Weight: 940.16 g/mol
• Exact Mass: 939.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-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](NC(C)=O)C(C)C)cc3)C2=S)cc1C
• InChI: InChI=1S/C48H57N7O9S2/c1-29(2)42(52-32(5)56)45(59)53-27-37(57)25-40(53)44(58)50-26-34-10-9-33(43-31(4)51-28-66-43)24-41(34)64-22-20-62-18-17-61-19-21-63-38-14-11-35(12-15-38)55-47(65)54(46(60)48(55,6)7)36-13-16-39(49-8)30(3)23-36/h9-16,23-24,28-29,37,40,42,57H,17-22,25-27H2,1-7H3,(H,50,58)(H,52,56)/t37-,40+,42+/m1/s1
• InChIKey: CCOPYHKRARWDGK-BVZXGHIJSA-N
• XLogP: 6.12
• TPSA: 176.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.16
LogP ≤ 5	6.12
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-acetamido-3-methylbutanoyl]-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-acetamido-3-methylbutanoyl]-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 147197009) is (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-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-acetamido-3-methylbutanoyl]-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-acetamido-3-methylbutanoyl]-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](NC(C)=O)C(C)C)cc3)C2=S)cc1C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-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 CCOPYHKRARWDGK-BVZXGHIJSA-N. The full InChI is InChI=1S/C48H57N7O9S2/c1-29(2)42(52-32(5)56)45(59)53-27-37(57)25-40(53)44(58)50-26-34-10-9-33(43-31(4)51-28-66-43)24-41(34)64-22-20-62-18-17-61-19-21-63-38-14-11-35(12-15-38)55-47(65)54(46(60)48(55,6)7)36-13-16-39(49-8)30(3)23-36/h9-16,23-24,28-29,37,40,42,57H,17-22,25-27H2,1-7H3,(H,50,58)(H,52,56)/t37-,40+,42+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-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-acetamido-3-methylbutanoyl]-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 940.16 g/mol, XLogP of 6.12, 20 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-acetamido-3-methylbutanoyl]-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 147197009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).