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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid

C65H100N14O15S5Si3 — CID 11423511

About 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid

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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11423511) has the molecular formula C65H100N14O15S5Si3 and a molecular weight of 1562.19 g/mol. Its IUPAC name is 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 11423511
• Molecular Formula: C65H100N14O15S5Si3
• Molecular Weight: 1562.19 g/mol
• Exact Mass: 1560.54
• IUPAC Name: 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: C=CCOC(=O)N[C@@H](C)C(=O)N[C@]1(c2nc(C(=O)O)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/C65H100N14O15S5Si3/c1-22-28-91-61(88)67-34(5)50(81)77-65(60-73-43(32-99-60)58(85)86)27-26-39(54-72-44(33-95-54)59(87)90-17)68-48(65)40-29-96-55(69-40)45(35(6)80)74-51(82)41-31-98-57(71-41)49(64(16,89)38(9)94-101(20,21)63(13,14)15)76-52(83)42-30-97-56(70-42)47(37(8)93-102(23-2,24-3)25-4)75-53(84)46(78-79-66)36(7)92-100(18,19)62(10,11)12/h22,29,31-38,42,45-49,80,89H,1,23-28,30H2,2-21H3,(H,67,88)(H,74,82)(H,75,84)(H,76,83)(H,77,81)(H,85,86)/t34-,35+,36+,37+,38+,42+,45-,46-,47-,48+,49+,64+,65+/m0/s1
• InChIKey: DQGSPHHVWNZGIC-OMJKDXMRSA-N
• XLogP: 11.30
• TPSA: 411.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1562.19
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid (CID 11423511) is 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid is C=CCOC(=O)N[C@@H](C)C(=O)N[C@]1(c2nc(C(=O)O)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 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is DQGSPHHVWNZGIC-OMJKDXMRSA-N. The full InChI is InChI=1S/C65H100N14O15S5Si3/c1-22-28-91-61(88)67-34(5)50(81)77-65(60-73-43(32-99-60)58(85)86)27-26-39(54-72-44(33-95-54)59(87)90-17)68-48(65)40-29-96-55(69-40)45(35(6)80)74-51(82)41-31-98-57(71-41)49(64(16,89)38(9)94-101(20,21)63(13,14)15)76-52(83)42-30-97-56(70-42)47(37(8)93-102(23-2,24-3)25-4)75-53(84)46(78-79-66)36(7)92-100(18,19)62(10,11)12/h22,29,31-38,42,45-49,80,89H,1,23-28,30H2,2-21H3,(H,67,88)(H,74,82)(H,75,84)(H,76,83)(H,77,81)(H,85,86)/t34-,35+,36+,37+,38+,42+,45-,46-,47-,48+,49+,64+,65+/m0/s1.

What are the key properties of 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid?

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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1562.19 g/mol, XLogP of 11.30, 34 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-[[(2S)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11423511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).