5-[[4-[4-[(2S)-2-[4-(2-carboxyethyl)-1,2,3-triazol-1-yl]propanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]ethanoyl]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-[(2S)-2-[4-(2-carboxyethyl)-1,2,3-triazol-1-yl]propanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]ethanoyl]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-[(2S)-2-[4-(2-carboxyethyl)triazol-1-yl]propanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]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)-2-[4-(2-carboxyethyl)-1-triazolyl]-1-oxopropyl]-1-piperazinyl]-6-[4-[2-[4-(2-hydroxyethyl)-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-[(2S)-2-[4-(2-carboxyethyl)triazol-1-yl]propanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[[4-[4-[(2S)-2-[4-(2-carboxyethyl)triazol-1-yl]propanoyl]piperazino]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazino]-s-triazin-2-yl]amino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C45H46N14O10 MolecularWeight: 942.93454

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C45H46N14O10/c1-26(59-24-28(51-53-59)3-9-39(64)65)41(66)55-13-17-57(18-14-55)45-48-43(47-44(49-45)56-15-11-54(12-16-56)38(63)25-58-23-29(10-19-60)50-52-58)46-27-2-6-32(35(20-27)42(67)68)40-33-7-4-30(61)21-36(33)69-37-22-31(62)5-8-34(37)40/h2,4-8,20-24,26,60-61H,3,9-19,25H2,1H3,(H,64,65)(H,67,68)(H,46,47,48,49)/t26-/m0/s1