3-[[3-[3-[(4-carbamimidoylphenyl)amino]prop-1-ynyl]-4-ethyl-phenyl]carbonyl-pyridin-2-yl-amino]propanoic acid

Systemtic Name: 3-[[3-[3-[(4-carbamimidoylphenyl)amino]prop-1-ynyl]-4-ethyl-phenyl]carbonyl-pyridin-2-yl-amino]propanoic acid Openeye Name: 3-[[3-[3-(4-carbamimidoylanilino)prop-1-ynyl]-4-ethyl-benzoyl]-(2-pyridyl)amino]propanoic acid CAS Name: 3-[[[3-[3-(4-carbamimidoylanilino)prop-1-ynyl]-4-ethylphenyl]-oxomethyl]-(2-pyridinyl)amino]propanoic acid IUPAC Name: 3-[[3-[3-(4-carbamimidoylanilino)prop-1-ynyl]-4-ethylbenzoyl]-pyridin-2-ylamino]propanoic acid Traditional Name: 3-[[3-[3-(4-amidinoanilino)prop-1-ynyl]-4-ethyl-benzoyl]-(2-pyridyl)amino]propionic acid Formula: C27H27N5O3 MolecularWeight: 469.53498

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C(C=C1)C(=O)N(CCC(=O)O)C2=CC=CC=N2)C#CCNC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CCC1=C(C=C(C=C1)C(=O)N(CCC(=O)O)C2=CC=CC=N2)C#CCNC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C27H27N5O3/c1-2-19-8-9-22(27(35)32(17-14-25(33)34)24-7-3-4-15-31-24)18-21(19)6-5-16-30-23-12-10-20(11-13-23)26(28)29/h3-4,7-13,15,18,30H,2,14,16-17H2,1H3,(H3,28,29)(H,33,34)