5-[[4-[4-[2-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]ethanoyl]piperazin-1-yl]-6-[4-[(2S,3R)-2-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]-3-oxidanyl-butanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[4-[4-[2-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]ethanoyl]piperazin-1-yl]-6-[4-[(2S,3R)-2-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]-3-oxidanyl-butanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[[4-[4-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-butanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)-1-triazolyl]-3-hydroxy-1-oxobutyl]-1-piperazinyl]-6-[4-[2-[4-(4-aminobutyl)-1-triazolyl]-1-oxoethyl]-1-piperazinyl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[[4-[4-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[[4-[4-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]piperazino]-6-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-butanoyl]piperazino]-s-triazin-2-yl]amino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C49H58N16O8 MolecularWeight: 999.08722

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)CN4C=C(N=N4)CCCCN)NC5=CC(=C(C=C5)C6=C7C=CC(=O)C=C7OC8=C6C=CC(=C8)O)C(=O)O)N9C=C(N=N9)CCCCN)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)CN4C=C(N=N4)CCCCN)NC5=CC(=C(C=C5)C6=C7C=CC(=O)C=C7OC8=C6C=CC(=C8)O)C(=O)O)N9C=C(N=N9)CCCCN)O

InChI

InChI=1S/C49H58N16O8/c1-30(66)44(65-28-33(57-59-65)7-3-5-15-51)45(70)61-18-22-63(23-19-61)49-54-47(53-48(55-49)62-20-16-60(17-21-62)42(69)29-64-27-32(56-58-64)6-2-4-14-50)52-31-8-11-36(39(24-31)46(71)72)43-37-12-9-34(67)25-40(37)73-41-26-35(68)10-13-38(41)43/h8-13,24-28,30,44,66-67H,2-7,14-23,29,50-51H2,1H3,(H,71,72)(H,52,53,54,55)/t30-,44+/m1/s1