(2R)-2-[2-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]ethanoylamino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[2-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]ethanoylamino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[2-[[2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-2-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]propyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-ketoprolyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]acetyl]amino]acetyl]amino]-3-mercapto-propionic acid Formula: C65H80N16O16S MolecularWeight: 1373.4933

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8

Isomeric SMILES

CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8

InChI

InChI=1S/C65H80N16O16S/c1-34(2)20-49(64(95)81-19-7-12-52(81)63(94)71-28-54(85)69-29-55(86)75-51(32-98)65(96)97)79-59(90)46(22-36-25-67-42-10-5-3-8-40(36)42)74-56(87)30-70-57(88)45(21-35-13-15-39(83)16-14-35)76-62(93)50(31-82)80-60(91)47(23-37-26-68-43-11-6-4-9-41(37)43)77-61(92)48(24-38-27-66-33-72-38)78-58(89)44-17-18-53(84)73-44/h3-6,8-11,13-16,25-27,33-34,44-52,67-68,82-83,98H,7,12,17-24,28-32H2,1-2H3,(H,66,72)(H,69,85)(H,70,88)(H,71,94)(H,73,84)(H,74,87)(H,75,86)(H,76,93)(H,77,92)(H,78,89)(H,79,90)(H,80,91)(H,96,97)/t44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1