(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butyric acid Formula: C54H71N15O13 MolecularWeight: 1138.23424

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)O)C(=O)O)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CN=CN5)NC(=O)C(CC6=CN=CN6)NC(=O)C(CCC(=O)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CCC(=O)N)N

InChI

InChI=1S/C54H71N15O13/c1-4-28(2)45(53(80)69-17-7-10-42(69)52(79)66-39(51(78)68-46(29(3)70)54(81)82)19-31-22-59-37-9-6-5-8-35(31)37)67-44(73)25-60-48(75)38(18-30-11-13-34(71)14-12-30)64-50(77)41(21-33-24-58-27-62-33)65-49(76)40(20-32-23-57-26-61-32)63-47(74)36(55)15-16-43(56)72/h5-6,8-9,11-14,22-24,26-29,36,38-42,45-46,59,70-71H,4,7,10,15-21,25,55H2,1-3H3,(H2,56,72)(H,57,61)(H,58,62)(H,60,75)(H,63,74)(H,64,77)(H,65,76)(H,66,79)(H,67,73)(H,68,78)(H,81,82)/t28-,29+,36-,38-,39-,40-,41-,42-,45-,46-/m0/s1