(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-azanylpropanoyl]amino]ethanoylamino]hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-azanylpropanoyl]amino]ethanoylamino]hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]glutaric acid Formula: C48H87N19O16S MolecularWeight: 1218.38708

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N

InChI

InChI=1S/C48H87N19O16S/c1-23(2)36(67-44(80)32(22-68)66-43(79)31(20-33(51)69)65-40(76)26(10-6-7-16-49)60-34(70)21-58-37(73)24(3)50)45(81)63-28(12-9-18-57-48(54)55)42(78)61-27(11-8-17-56-47(52)53)41(77)62-29(15-19-84-5)39(75)59-25(4)38(74)64-30(46(82)83)13-14-35(71)72/h23-32,36,68H,6-22,49-50H2,1-5H3,(H2,51,69)(H,58,73)(H,59,75)(H,60,70)(H,61,78)(H,62,77)(H,63,81)(H,64,74)(H,65,76)(H,66,79)(H,67,80)(H,71,72)(H,82,83)(H4,52,53,56)(H4,54,55,57)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1