(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C46H57N5O5SSi — CID 176639295

About (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176639295) has the molecular formula C46H57N5O5SSi and a molecular weight of 820.14 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176639295
• Molecular Formula: C46H57N5O5SSi
• Molecular Weight: 820.14 g/mol
• Exact Mass: 819.38
• IUPAC Name: (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)[C@@H](c2cc(N3CCC(O)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C46H57N5O5SSi/c1-30(2)42(40-27-41(49-55-40)50-24-22-35(52)23-25-50)45(54)51-28-36(56-58(46(5,6)7,37-14-10-8-11-15-37)38-16-12-9-13-17-38)26-39(51)44(53)48-31(3)33-18-20-34(21-19-33)43-32(4)47-29-57-43/h8-21,27,29-31,35-36,39,42,52H,22-26,28H2,1-7H3,(H,48,53)/t31-,36+,39-,42+/m0/s1
• InChIKey: RNEWGOIUHZRDNO-MSFPYBQZSA-N
• XLogP: 7.23
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.14
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176639295) is (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)[C@@H](c2cc(N3CCC(O)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RNEWGOIUHZRDNO-MSFPYBQZSA-N. The full InChI is InChI=1S/C46H57N5O5SSi/c1-30(2)42(40-27-41(49-55-40)50-24-22-35(52)23-25-50)45(54)51-28-36(56-58(46(5,6)7,37-14-10-8-11-15-37)38-16-12-9-13-17-38)26-39(51)44(53)48-31(3)33-18-20-34(21-19-33)43-32(4)47-29-57-43/h8-21,27,29-31,35-36,39,42,52H,22-26,28H2,1-7H3,(H,48,53)/t31-,36+,39-,42+/m0/s1.

What are the key properties of (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 820.14 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176639295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).