(2S)-1-[(2S)-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-5-hydroxy-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-5-hydroxy-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]proline Formula: C53H76N14O17S MolecularWeight: 1213.31914

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC3=CN=CN3)C(=O)N4CCCC4C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N4CCC[C@H]4C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O

InChI

InChI=1S/C53H76N14O17S/c1-25(2)15-33(62-47(77)35(18-42(73)74)60-39(69)21-58-51(81)44(27(5)68)66-45(75)31(54)12-13-41(71)72)46(76)63-34(16-28-19-56-32-10-7-6-9-30(28)32)48(78)65-43(26(3)4)50(80)57-22-40(70)61-37(23-85)49(79)64-36(17-29-20-55-24-59-29)52(82)67-14-8-11-38(67)53(83)84/h6-7,9-10,19-20,24-27,31,33-38,43-44,56,68,85H,8,11-18,21-23,54H2,1-5H3,(H,55,59)(H,57,80)(H,58,81)(H,60,69)(H,61,70)(H,62,77)(H,63,76)(H,64,79)(H,65,78)(H,66,75)(H,71,72)(H,73,74)(H,83,84)/t27-,31+,33+,34+,35+,36+,37+,38+,43+,44+/m1/s1