4-[[(2S)-3-(1H-imidazol-5-yl)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]ethanoylamino]propanoyl]amino]benzoic acid

Systemtic Name: 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]ethanoylamino]propanoyl]amino]benzoic acid Openeye Name: 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]propanoyl]amino]benzoic acid CAS Name: 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[[(2-methylanilino)-oxomethyl]amino]phenyl]-1-oxoethyl]amino]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid Traditional Name: 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]propanoyl]amino]benzoic acid Formula: C29H28N6O5 MolecularWeight: 540.56982

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)NC(CC3=CN=CN3)C(=O)NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N[C@@H](CC3=CN=CN3)C(=O)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C29H28N6O5/c1-18-4-2-3-5-24(18)35-29(40)33-22-10-6-19(7-11-22)14-26(36)34-25(15-23-16-30-17-31-23)27(37)32-21-12-8-20(9-13-21)28(38)39/h2-13,16-17,25H,14-15H2,1H3,(H,30,31)(H,32,37)(H,34,36)(H,38,39)(H2,33,35,40)/t25-/m0/s1