2-azanyl-4-[[2-[[2-[(3,5-dimethylphenyl)-methyl-amino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]butanoic acid

Systemtic Name: 2-azanyl-4-[[2-[[2-[(3,5-dimethylphenyl)-methyl-amino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]butanoic acid Openeye Name: 2-amino-4-[[3-(1H-indol-3-yl)-2-[[3-(4-isoxazol-5-ylphenyl)-2-(N,3,5-trimethylanilino)propanoyl]amino]propanoyl]sulfamoyl]butanoic acid CAS Name: 2-amino-4-[[3-(1H-indol-3-yl)-2-[[3-[4-(5-isoxazolyl)phenyl]-1-oxo-2-(N,3,5-trimethylanilino)propyl]amino]-1-oxopropyl]sulfamoyl]butanoic acid IUPAC Name: 2-amino-4-[[3-(1H-indol-3-yl)-2-[[3-[4-(1,2-oxazol-5-yl)phenyl]-2-(N,3,5-trimethylanilino)propanoyl]amino]propanoyl]sulfamoyl]butanoic acid Traditional Name: 2-amino-4-[[3-(1H-indol-3-yl)-2-[[3-(4-isoxazol-5-ylphenyl)-2-(N,3,5-trimethylanilino)propanoyl]amino]propanoyl]sulfamoyl]butyric acid Formula: C36H40N6O7S MolecularWeight: 700.8038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(C)C(CC2=CC=C(C=C2)C3=CC=NO3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NS(=O)(=O)CCC(C(=O)O)N)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(C)C(CC2=CC=C(C=C2)C3=CC=NO3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NS(=O)(=O)CCC(C(=O)O)N)C

InChI

InChI=1S/C36H40N6O7S/c1-22-16-23(2)18-27(17-22)42(3)32(19-24-8-10-25(11-9-24)33-12-14-39-49-33)35(44)40-31(20-26-21-38-30-7-5-4-6-28(26)30)34(43)41-50(47,48)15-13-29(37)36(45)46/h4-12,14,16-18,21,29,31-32,38H,13,15,19-20,37H2,1-3H3,(H,40,44)(H,41,43)(H,45,46)