(3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carba

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carba Openeye Name: (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(2S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-[(2S)-2-[[(1S,2R)-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-[(2S)-2-[[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S,3R)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(2S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-[(2S)-2-[[(1S,2R)-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidino]-4-keto-butyric acid Formula: C57H94N14O19S MolecularWeight: 1311.50366

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(C(C)O)NC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C57H94N14O19S/c1-11-28(6)42(52(84)64-37(24-72)48(80)62-35(20-26(2)3)55(87)70-17-13-15-39(70)50(82)68-44(30(8)74)54(86)69-45(31(9)75)57(89)90)66-51(83)41(27(4)5)65-49(81)38-14-12-18-71(38)56(88)36(22-40(76)77)63-47(79)34(21-32-23-59-25-60-32)61-53(85)43(29(7)73)67-46(78)33(58)16-19-91-10/h23,25-31,33-39,41-45,72-75H,11-22,24,58H2,1-10H3,(H,59,60)(H,61,85)(H,62,80)(H,63,79)(H,64,84)(H,65,81)(H,66,83)(H,67,78)(H,68,82)(H,69,86)(H,76,77)(H,89,90)/t28-,29+,30+,31+,33-,34-,35-,36-,37-,38-,39-,41-,42-,43-,44-,45-/m0/s1