(4S)-5-[[2-[[(2S)-4-azanyl-1-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[2-[[(2S)-4-azanyl-1-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxo-propyl]amino]-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[2-[[(2S)-4-amino-1-hydroxy-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[2-[[(2S)-4-amino-1-hydroxy-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[2-[[(1S)-3-amino-1-carboxy-3-keto-propyl]amino]-2-keto-ethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-keto-valeric acid Formula: C46H69N13O16S2 MolecularWeight: 1124.24756

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)O)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCSC)NC(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)N

InChI

InChI=1S/C46H69N13O16S2/c1-5-22(2)37(58-35(64)19-51-41(69)30(14-24-6-8-26(61)9-7-24)56-42(70)29(12-13-77-4)54-39(67)27(47)20-76)44(72)59-38(23(3)60)45(73)57-31(15-25-17-49-21-52-25)43(71)55-28(10-11-36(65)66)40(68)50-18-34(63)53-32(46(74)75)16-33(48)62/h6-9,17,21-23,27-32,37-38,60-61,76H,5,10-16,18-20,47H2,1-4H3,(H2,48,62)(H,49,52)(H,50,68)(H,51,69)(H,53,63)(H,54,67)(H,55,71)(H,56,70)(H,57,73)(H,58,64)(H,59,72)(H,65,66)(H,74,75)/t22-,23+,27-,28-,29-,30-,31-,32-,37-,38-/m0/s1