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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]acetyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1,5-dioxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]acetyl]amino]-4-(methylthio)butanoyl]prolyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-keto-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]glutaric acid Formula: C59H87N15O24S MolecularWeight: 1422.47318

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C3CCCN3C(=O)C(CCSC)NC(=O)CNC(=O)C(CC(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC(=O)O)N)O

InChI

InChI=1S/C59H87N15O24S/c1-26(2)46(72-55(93)40-11-8-17-74(40)58(96)34(16-18-99-5)65-42(79)23-63-49(87)31(60)20-44(82)83)56(94)64-27(3)48(86)70-39(25-76)54(92)73-47(28(4)77)57(95)69-37(21-45(84)85)52(90)66-33(12-14-41(61)78)50(88)68-36(19-29-22-62-32-10-7-6-9-30(29)32)51(89)71-38(24-75)53(91)67-35(59(97)98)13-15-43(80)81/h6-7,9-10,22,26-28,31,33-40,46-47,62,75-77H,8,11-21,23-25,60H2,1-5H3,(H2,61,78)(H,63,87)(H,64,94)(H,65,79)(H,66,90)(H,67,91)(H,68,88)(H,69,95)(H,70,86)(H,71,89)(H,72,93)(H,73,92)(H,80,81)(H,82,83)(H,84,85)(H,97,98)/t27-,28+,31-,33-,34-,35-,36-,37-,38-,39-,40-,46-,47-/m0/s1