3-[[4-[(4-carbamimidoyl-3-methyl-phenyl)amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-pyrazol-5-yl)propanoic acid

Systemtic Name: 3-[[4-[(4-carbamimidoyl-3-methyl-phenyl)amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-pyrazol-5-yl)propanoic acid Openeye Name: 3-[[4-(4-carbamimidoyl-3-methyl-anilino)-4-oxo-butanoyl]amino]-3-(1H-pyrazol-5-yl)propanoic acid CAS Name: 3-[[4-(4-carbamimidoyl-3-methylanilino)-1,4-dioxobutyl]amino]-3-(1H-pyrazol-5-yl)propanoic acid IUPAC Name: 3-[[4-(4-carbamimidoyl-3-methylanilino)-4-oxobutanoyl]amino]-3-(1H-pyrazol-5-yl)propanoic acid Traditional Name: 3-[[4-(4-amidino-3-methyl-anilino)-4-keto-butanoyl]amino]-3-(1H-pyrazol-5-yl)propionic acid Formula: C18H22N6O4 MolecularWeight: 386.40508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(=O)CCC(=O)NC(CC(=O)O)C2=CC=NN2)C(=N)N

Isomeric SMILES

CC1=C(C=CC(=C1)NC(=O)CCC(=O)NC(CC(=O)O)C2=CC=NN2)C(=N)N

InChI

InChI=1S/C18H22N6O4/c1-10-8-11(2-3-12(10)18(19)20)22-15(25)4-5-16(26)23-14(9-17(27)28)13-6-7-21-24-13/h2-3,6-8,14H,4-5,9H2,1H3,(H3,19,20)(H,21,24)(H,22,25)(H,23,26)(H,27,28)