2-[[2-[[2-[2-[[1-[2-[2-[2-[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid

Systemtic Name: 2-[[2-[[2-[2-[[1-[2-[2-[2-[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid Openeye Name: 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid CAS Name: 2-[[2-[[2-[[2-[[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]propanoic acid IUPAC Name: 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid Traditional Name: 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-4-(methylthio)butanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]prolyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propionic acid Formula: C39H67N11O14S MolecularWeight: 946.07958

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCSC)NC(=O)C(CO)N

Isomeric SMILES

CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCSC)NC(=O)C(CO)N

InChI

InChI=1S/C39H67N11O14S/c1-7-21(4)32(37(61)48-25(13-20(2)3)35(59)45-22(5)39(63)64)49-31(56)17-44-36(60)27-9-8-11-50(27)38(62)26(19-52)46-30(55)16-42-28(53)14-41-29(54)15-43-34(58)24(10-12-65-6)47-33(57)23(40)18-51/h20-27,32,51-52H,7-19,40H2,1-6H3,(H,41,54)(H,42,53)(H,43,58)(H,44,60)(H,45,59)(H,46,55)(H,47,57)(H,48,61)(H,49,56)(H,63,64)