(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-(4-hydroxyphenyl)ethanoyl]amino]-3-(3-chloranyl-4-oxidanyl-phenyl)-3-oxidanyl-propanoyl]amino]-2-[3,5-bis(oxidanyl)phenyl]ethanoic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-(4-hydroxyphenyl)ethanoyl]amino]-3-(3-chloranyl-4-oxidanyl-phenyl)-3-oxidanyl-propanoyl]amino]-2-[3,5-bis(oxidanyl)phenyl]ethanoic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-(3-chloro-4-hydroxy-phenyl)-3-hydroxy-propanoyl]amino]-2-(3,5-dihydroxyphenyl)acetic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methyl-2-(methylamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-1-oxopropyl]amino]-2-(3,5-dihydroxyphenyl)acetic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoyl]amino]-2-(3,5-dihydroxyphenyl)acetic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]propanoyl]amino]-4-keto-butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-(3-chloro-4-hydroxy-phenyl)-3-hydroxy-propanoyl]amino]-2-(3,5-dihydroxyphenyl)acetic acid Formula: C53H59ClN8O16 MolecularWeight: 1099.53256

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)N)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC(C3=CC=C(C=C3)O)C(=O)NC(C(C4=CC(=C(C=C4)O)Cl)O)C(=O)NC(C5=CC(=CC(=C5)O)O)C(=O)O)NC

Isomeric SMILES

CC(C)C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H](C3=CC=C(C=C3)O)C(=O)N[C@@H]([C@@H](C4=CC(=C(C=C4)O)Cl)O)C(=O)N[C@@H](C5=CC(=CC(=C5)O)O)C(=O)O)NC

InChI

InChI=1S/C53H59ClN8O16/c1-25(2)18-37(56-3)47(71)57-38(19-26-4-11-31(63)12-5-26)48(72)58-39(24-41(55)69)49(73)59-42(27-6-13-32(64)14-7-27)50(74)60-43(28-8-15-33(65)16-9-28)51(75)62-45(46(70)29-10-17-40(68)36(54)22-29)52(76)61-44(53(77)78)30-20-34(66)23-35(67)21-30/h4-17,20-23,25,37-39,42-46,56,63-68,70H,18-19,24H2,1-3H3,(H2,55,69)(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,77,78)/t37-,38-,39+,42-,43-,44+,45+,46-/m1/s1