(2S)-5-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-5-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]hexanoyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid Traditional Name: (2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-keto-pentanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]hexanoyl]amino]-5-keto-valeric acid Formula: C42H72N12O17S MolecularWeight: 1049.15628

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCSC)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)N)O

InChI

InChI=1S/C42H72N12O17S/c1-19(55)31(39(67)50-26(18-30(60)61)36(64)47-23(8-5-6-15-43)35(63)49-25(42(70)71)11-13-29(46)59)52-37(65)27-9-7-16-54(27)41(69)24(10-12-28(45)58)48-38(66)32(20(2)56)53-40(68)33(21(3)57)51-34(62)22(44)14-17-72-4/h19-27,31-33,55-57H,5-18,43-44H2,1-4H3,(H2,45,58)(H2,46,59)(H,47,64)(H,48,66)(H,49,63)(H,50,67)(H,51,62)(H,52,65)(H,53,68)(H,60,61)(H,70,71)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,31+,32+,33+/m1/s1