(3S)-4-[[(2S)-1-[[3-aminocarbonyl-5-[[[(2S)-2-[[(2S)-2-[2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-cyclohexyl-propanoyl]amino]methyl]phenyl]methylamino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-3-[2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]ethanoylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-[[3-aminocarbonyl-5-[[[(2S)-2-[[(2S)-2-[2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-cyclohexyl-propanoyl]amino]methyl]phenyl]methylamino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-3-[2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]ethanoylamino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-[[3-carbamoyl-5-[[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]propanoyl]amino]methyl]phenyl]methylamino]-1-(cyclohexylmethyl)-2-oxo-ethyl]amino]-3-[[2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-[[3-carbamoyl-5-[[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[2-[2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-1-oxoethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxopropyl]amino]methyl]phenyl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[[2-[2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-1-oxoethyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-[[3-carbamoyl-5-[[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]propanoyl]amino]methyl]phenyl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-[[3-carbamoyl-5-[[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[2-[2,3-dichloro-4-(2-ethylacryloyl)phenoxy]acetyl]amino]-4-hydroxy-4-keto-butanoyl]amino]propanoyl]amino]methyl]benzyl]amino]-1-(cyclohexylmethyl)-2-keto-ethyl]amino]-3-[[2-[2,3-dichloro-4-(2-ethylacryloyl)phenoxy]acetyl]amino]-4-keto-butyric acid Formula: C61H73Cl4N7O15 MolecularWeight: 1286.08222

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)NC(CC(=O)O)C(=O)NC(CC2CCCCC2)C(=O)NCC3=CC(=CC(=C3)C(=O)N)CNC(=O)C(CC4CCCCC4)NC(=O)C(CC(=O)O)NC(=O)COC5=C(C(=C(C=C5)C(=O)C(=C)CC)Cl)Cl)Cl)Cl

Isomeric SMILES

CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC3=CC(=CC(=C3)C(=O)N)CNC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CC(=O)O)NC(=O)COC5=C(C(=C(C=C5)C(=O)C(=C)CC)Cl)Cl)Cl)Cl

InChI

InChI=1S/C61H73Cl4N7O15/c1-5-32(3)55(79)39-17-19-45(53(64)51(39)62)86-30-47(73)69-43(26-49(75)76)60(84)71-41(24-34-13-9-7-10-14-34)58(82)67-28-36-21-37(23-38(22-36)57(66)81)29-68-59(83)42(25-35-15-11-8-12-16-35)72-61(85)44(27-50(77)78)70-48(74)31-87-46-20-18-40(52(63)54(46)65)56(80)33(4)6-2/h17-23,34-35,41-44H,3-16,24-31H2,1-2H3,(H2,66,81)(H,67,82)(H,68,83)(H,69,73)(H,70,74)(H,71,84)(H,72,85)(H,75,76)(H,77,78)/t41-,42-,43-,44-/m0/s1