(3S)-3-[[(2S)-2-[2-[[(2S)-1-[(2S,3R)-2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-methyl-butanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[2-[[(2S)-1-[(2S,3R)-2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-methyl-butanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-4-[[(1S,2S)-1-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[2-[[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]prolyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-4-[[(1S,2S)-1-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-2-methyl-butyl]amino]-4-keto-butyric acid Formula: C46H65N9O15 MolecularWeight: 984.0596

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)CNC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N

InChI

InChI=1S/C46H65N9O15/c1-6-24(4)38(44(67)51-32(46(69)70)19-27-11-15-29(58)16-12-27)54-41(64)31(20-36(61)62)50-43(66)37(23(2)3)52-34(59)22-49-42(65)33-8-7-17-55(33)45(68)39(25(5)56)53-35(60)21-48-40(63)30(47)18-26-9-13-28(57)14-10-26/h9-16,23-25,30-33,37-39,56-58H,6-8,17-22,47H2,1-5H3,(H,48,63)(H,49,65)(H,50,66)(H,51,67)(H,52,59)(H,53,60)(H,54,64)(H,61,62)(H,69,70)/t24-,25+,30-,31-,32-,33-,37-,38-,39-/m0/s1