methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate

C26H38N6O5SSi — CID 170970254

About methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate

methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate (PubChem CID 170970254) has the molecular formula C26H38N6O5SSi and a molecular weight of 574.78 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate
• PubChem CID: 170970254
• Molecular Formula: C26H38N6O5SSi
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.24
• IUPAC Name: methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate
• SMILES: COC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)CCCCCN=[N+]=[N-])cc2)n1
• InChI: InChI=1S/C26H38N6O5SSi/c1-26(2,3)39(5,6)37-16-20(25(35)36-4)30-23(34)21-17-38-24(31-21)18-11-13-19(14-12-18)29-22(33)10-8-7-9-15-28-32-27/h11-14,17,20H,7-10,15-16H2,1-6H3,(H,29,33)(H,30,34)/t20-/m0/s1
• InChIKey: NCEPLGAHFHWQAP-FQEVSTJZSA-N
• XLogP: 5.91
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate?

The IUPAC name of methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate (CID 170970254) is methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate?

The canonical SMILES for methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate is COC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)CCCCCN=[N+]=[N-])cc2)n1.

What is the InChIKey of methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate?

The InChIKey is NCEPLGAHFHWQAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H38N6O5SSi/c1-26(2,3)39(5,6)37-16-20(25(35)36-4)30-23(34)21-17-38-24(31-21)18-11-13-19(14-12-18)29-22(33)10-8-7-9-15-28-32-27/h11-14,17,20H,7-10,15-16H2,1-6H3,(H,29,33)(H,30,34)/t20-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate?

methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate has a molecular weight of 574.78 g/mol, XLogP of 5.91, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[4-(6-azidohexanoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate is sourced from PubChem (CID 170970254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).