(2S)-2-[2-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]ethanoylamino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[2-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]ethanoylamino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-mercapto-propanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-butyric acid Formula: C44H70N12O16S4 MolecularWeight: 1151.3574

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C44H70N12O16S4/c1-21(2)35(44(71)72)56-34(62)16-47-33(61)15-48-37(64)25(9-11-75-3)50-42(69)30(19-73)55-41(68)29(18-58)53-40(67)28(17-57)52-39(66)27(14-32(46)60)51-43(70)31(20-74)54-38(65)26(10-12-76-4)49-36(63)24(45)13-22-5-7-23(59)8-6-22/h5-8,21,24-31,35,57-59,73-74H,9-20,45H2,1-4H3,(H2,46,60)(H,47,61)(H,48,64)(H,49,63)(H,50,69)(H,51,70)(H,52,66)(H,53,67)(H,54,65)(H,55,68)(H,56,62)(H,71,72)/t24-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1