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

Systemtic Name: (3S)-3-[2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-4-oxidanylidene-4-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butanoic acid Openeye Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-4-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-4-keto-butyric acid Formula: C41H64N10O16S2 MolecularWeight: 1017.13426

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CS)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C41H64N10O16S2/c1-18(2)10-24(46-34(59)23(42)16-68)38(63)51-33(20(5)53)40(65)47-25(11-21-6-8-22(54)9-7-21)35(60)43-14-30(56)50-32(19(3)4)39(64)48-27(15-52)36(61)44-13-29(55)45-26(12-31(57)58)37(62)49-28(17-69)41(66)67/h6-9,18-20,23-28,32-33,52-54,68-69H,10-17,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,55)(H,46,59)(H,47,65)(H,48,64)(H,49,62)(H,50,56)(H,51,63)(H,57,58)(H,66,67)/t20-,23+,24+,25+,26+,27+,28+,32+,33+/m1/s1