(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(2-acetamidoethanoylamino)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(2-chloranyl-4-nitro-phenyl)amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-(2-acetamidoethanoylamino)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(2-chloranyl-4-nitro-phenyl)amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1R)-2-(2-chloro-4-nitro-anilino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-1-oxoethyl)amino]-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-(2-chloro-4-nitroanilino)-3-mercapto-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-(2-chloro-4-nitroanilino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1R)-2-(2-chloro-4-nitro-anilino)-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-keto-propyl]amino]-5-keto-valeric acid Formula: C46H67ClN12O20S MolecularWeight: 1175.61058

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CS)C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])Cl)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])Cl)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)C)O

InChI

InChI=1S/C46H67ClN12O20S/c1-18(2)35(44(75)50-21(6)39(70)55-30(17-80)43(74)51-26-10-9-24(59(78)79)13-25(26)47)57-45(76)36(19(3)4)56-41(72)29(15-34(67)68)54-40(71)27(11-12-32(63)64)52-46(77)37(22(7)60)58-42(73)28(14-33(65)66)53-38(69)20(5)49-31(62)16-48-23(8)61/h9-10,13,18-22,27-30,35-37,60,80H,11-12,14-17H2,1-8H3,(H,48,61)(H,49,62)(H,50,75)(H,51,74)(H,52,77)(H,53,69)(H,54,71)(H,55,70)(H,56,72)(H,57,76)(H,58,73)(H,63,64)(H,65,66)(H,67,68)/t20-,21-,22+,27-,28-,29-,30-,35-,36-,37-/m0/s1