2-[[1-[2-[[2-[[2-[2-[[2-[(2-azanyl-3-methyl-pentanoyl)amino]-3-oxidanyl-propanoyl]amino]propanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic acid

Systemtic Name: 2-[[1-[2-[[2-[[2-[2-[[2-[(2-azanyl-3-methyl-pentanoyl)amino]-3-oxidanyl-propanoyl]amino]propanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic acid Openeye Name: 2-[[1-[2-[[2-[[2-[2-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-hydroxy-propanoyl]amino]propanoylamino]-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid CAS Name: 2-[[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-methyl-1-oxopentyl)amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: 2-[[1-[2-[[2-[[2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid Traditional Name: 2-[[1-[2-[[2-[[2-[2-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-hydroxy-propanoyl]amino]propanoylamino]-5-guanidino-pentanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]prolyl]amino]glutaric acid Formula: C36H63N11O12S MolecularWeight: 874.01692

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)N

Isomeric SMILES

CCC(C)C(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)N

InChI

InChI=1S/C36H63N11O12S/c1-6-18(2)27(37)33(56)46-24(17-48)31(54)41-19(3)28(51)43-21(9-7-14-40-36(38)39)30(53)44-22(13-16-60-5)29(52)42-20(4)34(57)47-15-8-10-25(47)32(55)45-23(35(58)59)11-12-26(49)50/h18-25,27,48H,6-17,37H2,1-5H3,(H,41,54)(H,42,52)(H,43,51)(H,44,53)(H,45,55)(H,46,56)(H,49,50)(H,58,59)(H4,38,39,40)