(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-hydroxy-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-hydroxy-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-hydroxy-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-hydroxy-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]glutaric acid Formula: C54H88N16O24S2 MolecularWeight: 1409.49932

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)N)O

InChI

InChI=1S/C54H88N16O24S2/c1-22(2)40(51(90)63-29(17-36(57)75)46(85)67-33(21-95)49(88)65-31(19-71)48(87)66-32(20-72)53(92)70-15-6-7-34(70)50(89)62-28(54(93)94)10-13-39(79)80)68-47(86)30(18-37(58)76)64-52(91)41(24(4)73)69-42(81)23(3)59-44(83)27(14-16-96-5)61-45(84)26(9-11-35(56)74)60-43(82)25(55)8-12-38(77)78/h22-34,40-41,71-73,95H,6-21,55H2,1-5H3,(H2,56,74)(H2,57,75)(H2,58,76)(H,59,83)(H,60,82)(H,61,84)(H,62,89)(H,63,90)(H,64,91)(H,65,88)(H,66,87)(H,67,85)(H,68,86)(H,69,81)(H,77,78)(H,79,80)(H,93,94)/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,40-,41-/m0/s1