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]oxy-butanoyl]amino]-2-triethylsilyloxy-propyl]-4,5-dihydro-1,3-thiazol-4-yl]carbonylamino]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-oxidanyl-butyl]-1,3-thiazol-4-yl]carbonylamino]-2-oxidanyl-propyl]-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

Systemtic 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]oxy-butanoyl]amino]-2-triethylsilyloxy-propyl]-4,5-dihydro-1,3-thiazol-4-yl]carbonylamino]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-oxidanyl-butyl]-1,3-thiazol-4-yl]carbonylamino]-2-oxidanyl-propyl]-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 Openeye Name: 2-[(2S,3R)-3-[[(2S)-2-(allyloxycarbonylamino)propanoyl]amino]-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-butanoyl]amino]-2-triethylsilyloxy-propyl]-4,5-dihydrothiazole-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyl-butyl]thiazole-4-carbonyl]amino]-2-hydroxy-propyl]thiazol-4-yl]-6-(4-methoxycarbonylthiazol-2-yl)-4,5-dihydro-2H-pyridin-3-yl]thiazole-4-carboxylic acid CAS 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]oxy-1-oxobutyl]amino]-2-triethylsilyloxypropyl]-4,5-dihydrothiazol-4-yl]-oxomethyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylbutyl]-4-thiazolyl]-oxomethyl]amino]-2-hydroxypropyl]-4-thiazolyl]-6-(4-methoxycarbonyl-2-thiazolyl)-3-[[(2S)-1-oxo-2-[[oxo(prop-2-enoxy)methyl]amino]propyl]amino]-4,5-dihydro-2H-pyridin-3-yl]-4-thiazolecarboxylic acid 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 Traditional Name: 2-[(2S,3R)-3-[[(2S)-2-(allyloxycarbonylamino)propanoyl]amino]-2-[2-[(1S,2R)-1-[[2-[(1S,2S,3R)-1-[[(4S)-2-[(1S,2R)-1-[[(2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-butanoyl]amino]-2-triethylsilyloxy-propyl]-2-thiazoline-4-carbonyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyl-butyl]thiazole-4-carbonyl]amino]-2-hydroxy-propyl]thiazol-4-yl]-6-(4-carbomethoxythiazol-2-yl)-4,5-dihydro-2H-pyridin-3-yl]thiazole-4-carboxylic acid Formula: C65H100N14O15S5Si3 MolecularWeight: 1562.1558

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Descriptors Computed from Structure

Canonical SMILES:

CC[Si](CC)(CC)OC(C)C(C1=NC(CS1)C(=O)NC(C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C4C(CCC(=N4)C5=NC(=CS5)C(=O)OC)(C6=NC(=CS6)C(=O)O)NC(=O)C(C)NC(=O)OCC=C)C(C)O)C(C)(C(C)O[Si](C)(C)C(C)(C)C)O)NC(=O)C(C(C)O[Si](C)(C)C(C)(C)C)N=[N+]=[N-]

Isomeric SMILES

CC[Si](CC)(CC)O[C@H](C)[C@@H](C1=N[C@H](CS1)C(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)[C@@H]4[C@](CCC(=N4)C5=NC(=CS5)C(=O)OC)(C6=NC(=CS6)C(=O)O)NC(=O)[C@H](C)NC(=O)OCC=C)[C@@H](C)O)[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O)NC(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)N=[N+]=[N-]

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