(2S)-6-azanyl-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]prolyl]prolyl]prolyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]prolyl]prolyl]amino]hexanoic acid Formula: C58H92N16O16S2 MolecularWeight: 1333.57868

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(CC4=CN=CN4)C(=O)NC(CO)C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CO)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)N)O

InChI

InChI=1S/C58H92N16O16S2/c1-32(76)46(69-48(79)35(18-26-92-3)64-50(81)38(28-45(61)77)66-47(78)34(60)17-25-91-2)57(88)74-24-10-16-44(74)56(87)73-23-9-15-43(73)55(86)71-21-7-13-41(71)52(83)67-37(27-33-29-62-31-63-33)49(80)68-39(30-75)53(84)72-22-8-14-42(72)54(85)70-20-6-12-40(70)51(82)65-36(58(89)90)11-4-5-19-59/h29,31-32,34-44,46,75-76H,4-28,30,59-60H2,1-3H3,(H2,61,77)(H,62,63)(H,64,81)(H,65,82)(H,66,78)(H,67,83)(H,68,80)(H,69,79)(H,89,90)/t32-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,46+/m1/s1