(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide

C38H55N5O5SSi — CID 171104596

About (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide (PubChem CID 171104596) has the molecular formula C38H55N5O5SSi and a molecular weight of 722.04 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide
• PubChem CID: 171104596
• Molecular Formula: C38H55N5O5SSi
• Molecular Weight: 722.04 g/mol
• Exact Mass: 721.37
• IUPAC Name: (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CCCCC=O)NC(=O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C38H55N5O5SSi/c1-25-31(49-24-40-25)27-16-14-26(15-17-27)29(13-11-10-12-20-44)41-33(45)30-21-28(48-50(8,9)37(5,6)7)22-43(30)34(46)32(36(2,3)4)42-35(47)38(23-39)18-19-38/h14-17,20,24,28-30,32H,10-13,18-19,21-22H2,1-9H3,(H,41,45)(H,42,47)/t28-,29+,30+,32-/m1/s1
• InChIKey: LYYAUMAXGIDKSY-SLWOLIQUSA-N
• XLogP: 6.86
• TPSA: 141.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.04
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide (CID 171104596) is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CCCCC=O)NC(=O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide?

The InChIKey is LYYAUMAXGIDKSY-SLWOLIQUSA-N. The full InChI is InChI=1S/C38H55N5O5SSi/c1-25-31(49-24-40-25)27-16-14-26(15-17-27)29(13-11-10-12-20-44)41-33(45)30-21-28(48-50(8,9)37(5,6)7)22-43(30)34(46)32(36(2,3)4)42-35(47)38(23-39)18-19-38/h14-17,20,24,28-30,32H,10-13,18-19,21-22H2,1-9H3,(H,41,45)(H,42,47)/t28-,29+,30+,32-/m1/s1.

What are the key properties of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide has a molecular weight of 722.04 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171104596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).