(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C34H48N4O6SSi — CID 174201557

About (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174201557) has the molecular formula C34H48N4O6SSi and a molecular weight of 668.93 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174201557
• Molecular Formula: C34H48N4O6SSi
• Molecular Weight: 668.93 g/mol
• Exact Mass: 668.31
• IUPAC Name: (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)C(c2cc(OC(C)C=O)no2)C(C)C)cc1
• InChI: InChI=1S/C34H48N4O6SSi/c1-20(2)30(28-16-29(37-43-28)42-21(3)18-39)33(41)38-17-26(44-46(9,10)34(6,7)8)15-27(38)32(40)36-22(4)24-11-13-25(14-12-24)31-23(5)35-19-45-31/h11-14,16,18-22,26-27,30H,15,17H2,1-10H3,(H,36,40)/t21?,22?,26-,27+,30?/m1/s1
• InChIKey: GRJKUAPXCLJNTJ-HYXDPKIFSA-N
• XLogP: 6.68
• TPSA: 123.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.93
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174201557) is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[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(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

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

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

The InChIKey is GRJKUAPXCLJNTJ-HYXDPKIFSA-N. The full InChI is InChI=1S/C34H48N4O6SSi/c1-20(2)30(28-16-29(37-43-28)42-21(3)18-39)33(41)38-17-26(44-46(9,10)34(6,7)8)15-27(38)32(40)36-22(4)24-11-13-25(14-12-24)31-23(5)35-19-45-31/h11-14,16,18-22,26-27,30H,15,17H2,1-10H3,(H,36,40)/t21?,22?,26-,27+,30?/m1/s1.

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

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 668.93 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-[3-(1-oxopropan-2-yloxy)-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174201557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).