2-azanyl-3-[3-(3-bromophenyl)-7-phenylmethoxy-1-propanoyl-2-(sulfanylmethyl)-2H-indol-3-yl]propanoic acid

Systemtic Name: 2-azanyl-3-[3-(3-bromophenyl)-7-phenylmethoxy-1-propanoyl-2-(sulfanylmethyl)-2H-indol-3-yl]propanoic acid Openeye Name: 2-amino-3-[7-benzyloxy-3-(3-bromophenyl)-1-propanoyl-2-(sulfanylmethyl)indolin-3-yl]propanoic acid CAS Name: 2-amino-3-[3-(3-bromophenyl)-2-(mercaptomethyl)-1-(1-oxopropyl)-7-phenylmethoxy-2H-indol-3-yl]propanoic acid IUPAC Name: 2-amino-3-[3-(3-bromophenyl)-7-phenylmethoxy-1-propanoyl-2-(sulfanylmethyl)-2H-indol-3-yl]propanoic acid Traditional Name: 2-amino-3-[7-benzoxy-3-(3-bromophenyl)-2-(mercaptomethyl)-1-propionyl-indolin-3-yl]propionic acid Formula: C28H29BrN2O4S MolecularWeight: 569.50986

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1C(C(C2=C1C(=CC=C2)OCC3=CC=CC=C3)(CC(C(=O)O)N)C4=CC(=CC=C4)Br)CS

Isomeric SMILES

CCC(=O)N1C(C(C2=C1C(=CC=C2)OCC3=CC=CC=C3)(CC(C(=O)O)N)C4=CC(=CC=C4)Br)CS

InChI

InChI=1S/C28H29BrN2O4S/c1-2-25(32)31-24(17-36)28(15-22(30)27(33)34,19-10-6-11-20(29)14-19)21-12-7-13-23(26(21)31)35-16-18-8-4-3-5-9-18/h3-14,22,24,36H,2,15-17,30H2,1H3,(H,33,34)