4-acetamido-1-[4-(3-azanyl-6-azanylidene-xanthen-9-yl)-3-carboxy-phenyl]carbonyl-piperidine-4-carboxylic acid

Systemtic Name: 4-acetamido-1-[4-(3-azanyl-6-azanylidene-xanthen-9-yl)-3-carboxy-phenyl]carbonyl-piperidine-4-carboxylic acid Openeye Name: 4-acetamido-1-[4-(3-amino-6-imino-xanthen-9-yl)-3-carboxy-benzoyl]piperidine-4-carboxylic acid CAS Name: 4-acetamido-1-[[4-(3-amino-6-imino-9-xanthenyl)-3-carboxyphenyl]-oxomethyl]-4-piperidinecarboxylic acid IUPAC Name: 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid Traditional Name: 4-acetamido-1-[4-(3-amino-6-imino-xanthen-9-yl)-3-carboxy-benzoyl]isonipecotic acid Formula: C29H26N4O7 MolecularWeight: 542.53934

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1(CCN(CC1)C(=O)C2=CC(=C(C=C2)C3=C4C=CC(=N)C=C4OC5=C3C=CC(=C5)N)C(=O)O)C(=O)O

Isomeric SMILES

CC(=O)NC1(CCN(CC1)C(=O)C2=CC(=C(C=C2)C3=C4C=CC(=N)C=C4OC5=C3C=CC(=C5)N)C(=O)O)C(=O)O

InChI

InChI=1S/C29H26N4O7/c1-15(34)32-29(28(38)39)8-10-33(11-9-29)26(35)16-2-5-19(22(12-16)27(36)37)25-20-6-3-17(30)13-23(20)40-24-14-18(31)4-7-21(24)25/h2-7,12-14,30H,8-11,31H2,1H3,(H,32,34)(H,36,37)(H,38,39)