3-[[4-[3-[(4-carbamimidoylphenyl)amino]prop-1-ynyl]-2-methyl-phenyl]-cyclopentyl-amino]-3-oxidanylidene-propanoic acid

Systemtic Name: 3-[[4-[3-[(4-carbamimidoylphenyl)amino]prop-1-ynyl]-2-methyl-phenyl]-cyclopentyl-amino]-3-oxidanylidene-propanoic acid Openeye Name: 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methyl-anilino]-3-oxo-propanoic acid CAS Name: 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoic acid IUPAC Name: 3-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-3-oxopropanoic acid Traditional Name: 3-[4-[3-(4-amidinoanilino)prop-1-ynyl]-N-cyclopentyl-2-methyl-anilino]-3-keto-propionic acid Formula: C25H28N4O3 MolecularWeight: 432.51482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C#CCNC2=CC=C(C=C2)C(=N)N)N(C3CCCC3)C(=O)CC(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)C#CCNC2=CC=C(C=C2)C(=N)N)N(C3CCCC3)C(=O)CC(=O)O

InChI

InChI=1S/C25H28N4O3/c1-17-15-18(5-4-14-28-20-11-9-19(10-12-20)25(26)27)8-13-22(17)29(21-6-2-3-7-21)23(30)16-24(31)32/h8-13,15,21,28H,2-3,6-7,14,16H2,1H3,(H3,26,27)(H,31,32)