methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate

C66H102N14O15S5Si3 — CID 11480379

About methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate

methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 11480379) has the molecular formula C66H102N14O15S5Si3 and a molecular weight of 1576.22 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 11480379
• Molecular Formula: C66H102N14O15S5Si3
• Molecular Weight: 1576.22 g/mol
• Exact Mass: 1574.56
• IUPAC Name: methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• SMILES: C=CCOC(=O)N[C@@H](C)C(=O)N[C@]1(c2nc(C(=O)OC)cs2)CCC(c2nc(C(=O)OC)cs2)=N[C@@H]1c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)[C@H]3CSC([C@@H](NC(=O)[C@@H](N=[N+]=[N-])[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](CC)(CC)CC)=N3)[C@](C)(O)[C@@H](C)O[Si](C)(C)C(C)(C)C)n2)[C@@H](C)O)n1
• InChI: InChI=1S/C66H102N14O15S5Si3/c1-23-29-92-62(88)68-35(5)51(82)78-66(61-74-45(34-100-61)60(87)91-18)28-27-40(55-73-44(33-96-55)59(86)90-17)69-49(66)41-30-97-56(70-41)46(36(6)81)75-52(83)42-32-99-58(72-42)50(65(16,89)39(9)95-102(21,22)64(13,14)15)77-53(84)43-31-98-57(71-43)48(38(8)94-103(24-2,25-3)26-4)76-54(85)47(79-80-67)37(7)93-101(19,20)63(10,11)12/h23,30,32-39,43,46-50,81,89H,1,24-29,31H2,2-22H3,(H,68,88)(H,75,83)(H,76,85)(H,77,84)(H,78,82)/t35-,36+,37+,38+,39+,43+,46-,47-,48-,49+,50+,65+,66+/m0/s1
• InChIKey: DFSZVFDVQXNTEJ-VBSMIJJESA-N
• XLogP: 11.39
• TPSA: 400.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1576.22
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (CID 11480379) is methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate is C=CCOC(=O)N[C@@H](C)C(=O)N[C@]1(c2nc(C(=O)OC)cs2)CCC(c2nc(C(=O)OC)cs2)=N[C@@H]1c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)[C@H]3CSC([C@@H](NC(=O)[C@@H](N=[N+]=[N-])[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](CC)(CC)CC)=N3)[C@](C)(O)[C@@H](C)O[Si](C)(C)C(C)(C)C)n2)[C@@H](C)O)n1.

What is the InChIKey of methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is DFSZVFDVQXNTEJ-VBSMIJJESA-N. The full InChI is InChI=1S/C66H102N14O15S5Si3/c1-23-29-92-62(88)68-35(5)51(82)78-66(61-74-45(34-100-61)60(87)91-18)28-27-40(55-73-44(33-96-55)59(86)90-17)69-49(66)41-30-97-56(70-41)46(36(6)81)75-52(83)42-32-99-58(72-42)50(65(16,89)39(9)95-102(21,22)64(13,14)15)77-53(84)43-31-98-57(71-43)48(38(8)94-103(24-2,25-3)26-4)76-54(85)47(79-80-67)37(7)93-101(19,20)63(10,11)12/h23,30,32-39,43,46-50,81,89H,1,24-29,31H2,2-22H3,(H,68,88)(H,75,83)(H,76,85)(H,77,84)(H,78,82)/t35-,36+,37+,38+,39+,43+,46-,47-,48-,49+,50+,65+,66+/m0/s1.

What are the key properties of methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 1576.22 g/mol, XLogP of 11.39, 34 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-1,3-thiazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11480379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).