(4S)-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-(1,2-dioxiran-3-yl)-3-methyl-butyl]amino]-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-(1,2-dioxiran-3-yl)-3-methyl-butyl]amino]-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-1-(dioxiran-3-yl)-3-methyl-butyl]amino]-2-oxo-1-[(4-sulfooxyphenyl)methyl]ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-(3-dioxiranyl)-3-methylbutyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-(dioxiran-3-yl)-3-methylbutyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-1-(dioxiran-3-yl)-3-methyl-butyl]amino]-2-keto-1-(4-sulfoxybenzyl)ethyl]carbamoyl]-4-hydroxy-4-keto-butyl]amino]-5-keto-valeric acid Formula: C59H82N10O25S MolecularWeight: 1363.39938

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)NC(CC(C)C)C3OO3)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)N[C@@H](CC(C)C)C3OO3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C59H82N10O25S/c1-5-31(4)49(68-54(84)39(20-24-47(76)77)62-51(81)36(17-21-44(70)71)63-55(85)40(27-32-10-7-6-8-11-32)65-50(80)35(60)29-48(78)79)58(88)69-25-9-12-43(69)57(87)64-38(19-23-46(74)75)52(82)61-37(18-22-45(72)73)53(83)66-41(56(86)67-42(26-30(2)3)59-92-93-59)28-33-13-15-34(16-14-33)94-95(89,90)91/h6-8,10-11,13-16,30-31,35-43,49,59H,5,9,12,17-29,60H2,1-4H3,(H,61,82)(H,62,81)(H,63,85)(H,64,87)(H,65,80)(H,66,83)(H,67,86)(H,68,84)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,89,90,91)/t31-,35-,3