tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

C28H39N3O6S2Si — CID 139824366

About tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate

tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 139824366) has the molecular formula C28H39N3O6S2Si and a molecular weight of 605.86 g/mol. Its IUPAC name is tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
• PubChem CID: 139824366
• Molecular Formula: C28H39N3O6S2Si
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.20
• IUPAC Name: tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
• SMILES: Cc1ccc(C2SC[C@@H](C(=O)OC(C)(C)C)N2C(=O)CNC(=O)Nc2cccc(C(=O)OCC[Si](C)(C)C)c2)s1
• InChI: InChI=1S/C28H39N3O6S2Si/c1-18-11-12-22(39-18)24-31(21(17-38-24)26(34)37-28(2,3)4)23(32)16-29-27(35)30-20-10-8-9-19(15-20)25(33)36-13-14-40(5,6)7/h8-12,15,21,24H,13-14,16-17H2,1-7H3,(H2,29,30,35)/t21-,24?/m0/s1
• InChIKey: USGPTFZTOQUCRM-XEGCMXMBSA-N
• XLogP: 5.66
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?

The IUPAC name of tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate (CID 139824366) is tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate.

What is the SMILES notation for tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?

The canonical SMILES for tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is Cc1ccc(C2SC[C@@H](C(=O)OC(C)(C)C)N2C(=O)CNC(=O)Nc2cccc(C(=O)OCC[Si](C)(C)C)c2)s1.

What is the InChIKey of tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?

The InChIKey is USGPTFZTOQUCRM-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H39N3O6S2Si/c1-18-11-12-22(39-18)24-31(21(17-38-24)26(34)37-28(2,3)4)23(32)16-29-27(35)30-20-10-8-9-19(15-20)25(33)36-13-14-40(5,6)7/h8-12,15,21,24H,13-14,16-17H2,1-7H3,(H2,29,30,35)/t21-,24?/m0/s1.

What are the key properties of tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate?

tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 605.86 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 139824366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).