ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

C32H56N2O6SSi — CID 174159031

About ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 174159031) has the molecular formula C32H56N2O6SSi and a molecular weight of 624.96 g/mol. Its IUPAC name is ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 174159031
• Molecular Formula: C32H56N2O6SSi
• Molecular Weight: 624.96 g/mol
• Exact Mass: 624.36
• IUPAC Name: ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
• SMILES: C#CCCCCN(C(=O)OC(C)(C)C)C(CC(OCCCO[Si](C)(C)C(C)(C)C)c1nc(C(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C32H56N2O6SSi/c1-13-15-16-17-19-34(30(36)40-31(5,6)7)26(24(3)4)22-27(28-33-25(23-41-28)29(35)37-14-2)38-20-18-21-39-42(11,12)32(8,9)10/h1,23-24,26-27H,14-22H2,2-12H3
• InChIKey: KTYXTIIZGXQCJY-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 87.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.96
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 174159031) is ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate is C#CCCCCN(C(=O)OC(C)(C)C)C(CC(OCCCO[Si](C)(C)C(C)(C)C)c1nc(C(=O)OCC)cs1)C(C)C.

What is the InChIKey of ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is KTYXTIIZGXQCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N2O6SSi/c1-13-15-16-17-19-34(30(36)40-31(5,6)7)26(24(3)4)22-27(28-33-25(23-41-28)29(35)37-14-2)38-20-18-21-39-42(11,12)32(8,9)10/h1,23-24,26-27H,14-22H2,2-12H3.

What are the key properties of ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 624.96 g/mol, XLogP of 8.24, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174159031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).