(3S)-3-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S,2R)-2-hydroxy-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(1S)-1-[[(1S)-1-(4-hydroxybenzyl)-2-[[(1S)-2-[[(1S)-1-[[(1S,2R)-2-hydroxy-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-keto-butyric acid Formula: C46H71N11O14S2 MolecularWeight: 1066.25124

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CS)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C46H71N11O14S2/c1-21(2)12-29(50-42(66)33(16-35(60)61)54-44(68)36(23(5)6)56-38(62)28(47)18-72)39(63)52-31(14-25-8-10-27(59)11-9-25)40(64)53-32(15-26-17-48-20-49-26)41(65)51-30(13-22(3)4)43(67)57-37(24(7)58)45(69)55-34(19-73)46(70)71/h8-11,17,20-24,28-34,36-37,58-59,72-73H,12-16,18-19,47H2,1-7H3,(H,48,49)(H,50,66)(H,51,65)(H,52,63)(H,53,64)(H,54,68)(H,55,69)(H,56,62)(H,57,67)(H,60,61)(H,70,71)/t24-,28+,29+,30+,31+,32+,33+,34+,36+,37+/m1/s1