2-[[1-[1-[2-[2-[[2-[[5-azanyl-2-[[4-azanyl-2-[[2-[[2-[[2-(2-azanylpropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]propanoic acid

Systemtic Name: 2-[[1-[1-[2-[2-[[2-[[5-azanyl-2-[[4-azanyl-2-[[2-[[2-[[2-(2-azanylpropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]propanoic acid Openeye Name: 2-[[1-[1-[2-[[2-[[2-[[5-amino-2-[[4-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid CAS Name: 2-[[[1-[[1-[2-[[2-[[2-[[5-amino-2-[[4-amino-2-[[2-[[2-[[2-[(2-amino-1-oxopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid IUPAC Name: 2-[[1-[1-[2-[[2-[[2-[[5-amino-2-[[4-amino-2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid Traditional Name: 2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(alanylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-amino-4-keto-butanoyl]amino]-5-amino-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]propanoyl]prolyl]prolyl]amino]propionic acid Formula: C57H86N16O16 MolecularWeight: 1251.39034

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C)C(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C)N

Isomeric SMILES

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C)C(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C)N

InChI

InChI=1S/C57H86N16O16/c1-8-29(4)46(71-52(83)39(23-34-25-61-27-63-34)69-50(81)38(67-47(78)30(5)58)22-33-13-15-35(74)16-14-33)54(85)70-40(24-44(60)76)51(82)66-36(17-18-43(59)75)49(80)68-37(21-28(2)3)48(79)62-26-45(77)64-31(6)55(86)73-20-10-12-42(73)56(87)72-19-9-11-41(72)53(84)65-32(7)57(88)89/h13-16,25,27-32,36-42,46,74H,8-12,17-24,26,58H2,1-7H3,(H2,59,75)(H2,60,76)(H,61,63)(H,62,79)(H,64,77)(H,65,84)(H,66,82)(H,67,78)(H,68,80)(H,69,81)(H,70,85)(H,71,83)(H,88,89)