(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[2-[2-[[(2R)-2-azanyl-3-ethanoylsulfanyl-propanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[2-[2-[[(2R)-2-azanyl-3-ethanoylsulfanyl-propanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2R)-3-acetylsulfanyl-2-amino-propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2R)-3-(acetylthio)-2-amino-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-6-amino-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-5-amino-1,5-dioxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2R)-3-(acetylthio)-2-amino-propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-amino-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-amino-5-keto-pentanoyl]amino]glutaric acid Formula: C48H77N13O16S MolecularWeight: 1124.26748

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CSC(=O)C)N

Isomeric SMILES

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

InChI

InChI=1S/C48H77N13O16S/c1-26(2)20-35(46(74)58-33(14-16-37(52)64)45(73)59-34(48(76)77)15-17-41(68)69)60-44(72)32(9-5-7-19-50)57-47(75)36(21-28-10-12-29(63)13-11-28)61-43(71)31(8-4-6-18-49)56-40(67)24-54-38(65)22-53-39(66)23-55-42(70)30(51)25-78-27(3)62/h10-13,26,30-36,63H,4-9,14-25,49-51H2,1-3H3,(H2,52,64)(H,53,66)(H,54,65)(H,55,70)(H,56,67)(H,57,75)(H,58,74)(H,59,73)(H,60,72)(H,61,71)(H,68,69)(H,76,77)/t30-,31-,32-,33-,34-,35-,36-/m0/s1