tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate

C24H39N5O5S2Si — CID 151504519

About tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 151504519) has the molecular formula C24H39N5O5S2Si and a molecular weight of 569.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 151504519
• Molecular Formula: C24H39N5O5S2Si
• Molecular Weight: 569.83 g/mol
• Exact Mass: 569.22
• IUPAC Name: tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(S(=O)(=O)N(COCC[Si](C)(C)C)c2cscn2)ncc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H39N5O5S2Si/c1-18-12-22(25-13-20(18)27-19-8-9-28(14-19)23(30)34-24(2,3)4)36(31,32)29(21-15-35-16-26-21)17-33-10-11-37(5,6)7/h12-13,15-16,19,27H,8-11,14,17H2,1-7H3/t19-/m0/s1
• InChIKey: PRDFOHICXDBBRG-IBGZPJMESA-N
• XLogP: 4.78
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.83
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 151504519) is tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate is Cc1cc(S(=O)(=O)N(COCC[Si](C)(C)C)c2cscn2)ncc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is PRDFOHICXDBBRG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H39N5O5S2Si/c1-18-12-22(25-13-20(18)27-19-8-9-28(14-19)23(30)34-24(2,3)4)36(31,32)29(21-15-35-16-26-21)17-33-10-11-37(5,6)7/h12-13,15-16,19,27H,8-11,14,17H2,1-7H3/t19-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 569.83 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-methyl-6-[1,3-thiazol-4-yl(2-trimethylsilylethoxymethyl)sulfamoyl]-3-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151504519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).