methyl 2-azanyl-4-[[4-[3-[(4-carbamimidoylphenyl)amino]prop-1-ynyl]-3-methyl-phenyl]-propan-2-yl-amino]-4-oxidanylidene-butanoate

Systemtic Name: methyl 2-azanyl-4-[[4-[3-[(4-carbamimidoylphenyl)amino]prop-1-ynyl]-3-methyl-phenyl]-propan-2-yl-amino]-4-oxidanylidene-butanoate Openeye Name: methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-isopropyl-3-methyl-anilino]-4-oxo-butanoate CAS Name: 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate Traditional Name: 4-[4-[3-(4-amidinoanilino)prop-1-ynyl]-N-isopropyl-3-methyl-anilino]-2-amino-4-keto-butyric acid methyl ester Formula: C25H31N5O3 MolecularWeight: 449.54534

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H31N5O3/c1-16(2)30(23(31)15-22(26)25(32)33-4)21-12-9-18(17(3)14-21)6-5-13-29-20-10-7-19(8-11-20)24(27)28/h7-12,14,16,22,29H,13,15,26H2,1-4H3,(H3,27,28)