(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-4-(methylthio)butanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C42H61N9O18S MolecularWeight: 1012.04824

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C2CCCN2C(=O)C(CCSC)NC(=O)C(CCC(=O)N)N)O

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](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)N)O

InChI

InChI=1S/C42H61N9O18S/c1-20(52)34(50-39(65)29-4-3-16-51(29)41(67)26(15-17-70-2)47-35(61)23(43)9-12-30(44)54)40(66)46-25(11-14-32(57)58)36(62)48-27(19-33(59)60)38(64)45-24(10-13-31(55)56)37(63)49-28(42(68)69)18-21-5-7-22(53)8-6-21/h5-8,20,23-29,34,52-53H,3-4,9-19,43H2,1-2H3,(H2,44,54)(H,45,64)(H,46,66)(H,47,61)(H,48,62)(H,49,63)(H,50,65)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t20-,23+,24+,25+,26+,27+,28+,29+,34+/m1/s1