2-[[2-[[6-azanyl-2-[[2-[[5-azanyl-2-[[2-[[2-[[2-[2-[[2-[[2-[(2-azanyl-3-sulfanyl-propanoyl)amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: 2-[[2-[[6-azanyl-2-[[2-[[5-azanyl-2-[[2-[[2-[[2-[2-[[2-[[2-[(2-azanyl-3-sulfanyl-propanoyl)amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: 2-[[2-[[6-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-sulfanyl-propanoyl)amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: 2-[[2-[[6-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-mercapto-1-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-3-mercaptopropanoic acid IUPAC Name: 2-[[2-[[6-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: 2-[[2-[[6-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-mercapto-propanoyl)amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-mercapto-propionic acid Formula: C58H99N17O17S2 MolecularWeight: 1370.64036

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)N

Isomeric SMILES

CCC(C)C(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)N

InChI

InChI=1S/C58H99N17O17S2/c1-9-29(6)44(74-49(83)36(14-12-22-64-58(62)63)66-47(81)34(60)25-93)55(89)65-30(7)46(80)72-42(27(2)3)53(87)70-39(24-76)52(86)69-38(23-32-15-17-33(78)18-16-32)51(85)67-37(19-20-41(61)79)50(84)75-45(31(8)77)56(90)68-35(13-10-11-21-59)48(82)73-43(28(4)5)54(88)71-40(26-94)57(91)92/h15-18,27-31,34-40,42-45,76-78,93-94H,9-14,19-26,59-60H2,1-8H3,(H2,61,79)(H,65,89)(H,66,81)(H,67,85)(H,68,90)(H,69,86)(H,70,87)(H,71,88)(H,72,80)(H,73,82)(H,74,83)(H,75,84)(H,91,92)(H4,62,63,64)