(4S)-4-[[(2R)-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2R)-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[[(1S)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-3-mercapto-1-oxopropyl]amino]-5-[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2R)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-mercapto-propanoyl]amino]-5-[[(1S)-1-(4-hydroxybenzyl)-2-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C42H69N9O12S3 MolecularWeight: 988.24536

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C42H69N9O12S3/c1-6-23(4)34(51-37(57)28(16-18-66-5)46-40(60)33(44)22(2)3)41(61)47-26(9-7-8-17-43)35(55)49-30(20-64)39(59)45-27(14-15-32(53)54)36(56)48-29(19-24-10-12-25(52)13-11-24)38(58)50-31(21-65)42(62)63/h10-13,22-23,26-31,33-34,52,64-65H,6-9,14-21,43-44H2,1-5H3,(H,45,59)(H,46,60)(H,47,61)(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H,53,54)(H,62,63)/t23-,26-,27-,28-,29-,30-,31-,33-,34-/m0/s1