(4S)-4-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-[[(1S)-1-[[(1S)-3-hydroxy-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-[[(1S)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]propyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-5-[[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-[[(1S)-1-[[(1S)-3-hydroxy-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-1-(4-hydroxybenzyl)-2-[[(1S)-1-(4-hydroxybenzyl)-2-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]propyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-(methylthio)propyl]amino]-5-keto-valeric acid Formula: C42H58N8O16S3 MolecularWeight: 1027.14892

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CS)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C42H58N8O16S3/c1-20(51)34(50-40(63)30(17-33(56)57)47-37(60)27(13-14-69-2)45-36(59)26(11-12-32(54)55)44-35(58)25(43)18-67)41(64)48-29(16-22-5-9-24(53)10-6-22)38(61)46-28(15-21-3-7-23(52)8-4-21)39(62)49-31(19-68)42(65)66/h3-10,20,25-31,34,51-53,67-68H,11-19,43H2,1-2H3,(H,44,58)(H,45,59)(H,46,61)(H,47,60)(H,48,64)(H,49,62)(H,50,63)(H,54,55)(H,56,57)(H,65,66)/t20-,25+,26+,27+,28+,29+,30+,31+,34+/m1/s1