2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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

C65H102N12O15S5Si3 — CID 11593403

About 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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 11593403) has the molecular formula C65H102N12O15S5Si3 and a molecular weight of 1536.19 g/mol. Its IUPAC name is 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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: 11593403
• Molecular Formula: C65H102N12O15S5Si3
• Molecular Weight: 1536.19 g/mol
• Exact Mass: 1534.55
• IUPAC Name: 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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)[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/C65H102N12O15S5Si3/c1-22-28-89-61(86)67-34(5)50(79)77-65(60-73-43(32-97-60)58(83)84)27-26-39(54-72-44(33-93-54)59(85)88-17)68-48(65)40-29-94-55(69-40)46(35(6)78)74-51(80)41-31-96-57(71-41)49(64(16,87)38(9)92-99(20,21)63(13,14)15)76-52(81)42-30-95-56(70-42)47(37(8)91-100(23-2,24-3)25-4)75-53(82)45(66)36(7)90-98(18,19)62(10,11)12/h22,29,31-38,42,45-49,78,87H,1,23-28,30,66H2,2-21H3,(H,67,86)(H,74,80)(H,75,82)(H,76,81)(H,77,79)(H,83,84)/t34-,35+,36+,37+,38+,42-,45-,46-,47-,48+,49+,64+,65+/m0/s1
• InChIKey: BIXRBYOIIMEPFL-VEDUVPBASA-N
• XLogP: 9.95
• TPSA: 388.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.19
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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 11593403) is 2-[(2S,3R)-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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)[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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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 BIXRBYOIIMEPFL-VEDUVPBASA-N. The full InChI is InChI=1S/C65H102N12O15S5Si3/c1-22-28-89-61(86)67-34(5)50(79)77-65(60-73-43(32-97-60)58(83)84)27-26-39(54-72-44(33-93-54)59(85)88-17)68-48(65)40-29-94-55(69-40)46(35(6)78)74-51(80)41-31-96-57(71-41)49(64(16,87)38(9)92-99(20,21)63(13,14)15)76-52(81)42-30-95-56(70-42)47(37(8)91-100(23-2,24-3)25-4)75-53(82)45(66)36(7)90-98(18,19)62(10,11)12/h22,29,31-38,42,45-49,78,87H,1,23-28,30,66H2,2-21H3,(H,67,86)(H,74,80)(H,75,82)(H,76,81)(H,77,79)(H,83,84)/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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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 1536.19 g/mol, XLogP of 9.95, 33 rotatable bonds, 9 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-[[(4R)-2-[(1S,2R)-1-[[(2S,3R)-2-amino-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 11593403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).