5-[[(2S)-2-[[(3S,4S)-5-[3,5-bis(fluoranyl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-3-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]cyclohexane-1,3-dicarboxylic acid

Systemtic Name: 5-[[(2S)-2-[[(3S,4S)-5-[3,5-bis(fluoranyl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-3-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]cyclohexane-1,3-dicarboxylic acid Openeye Name: 5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-hydroxy-pentanoyl]amino]-3-methyl-butanoyl]amino]cyclohexane-1,3-dicarboxylic acid CAS Name: 5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[2,3-dihydro-1,4-benzodioxin-6-yl(oxo)methyl]amino]-3-hydroxy-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]cyclohexane-1,3-dicarboxylic acid IUPAC Name: 5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-hydroxypentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid Traditional Name: 5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-carbonylamino)-3-hydroxy-pentanoyl]amino]-3-methyl-butanoyl]amino]cyclohexane-1,3-dicarboxylic acid Formula: C33H39F2N3O10 MolecularWeight: 675.673666

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC1CC(CC(C1)C(=O)O)C(=O)O)NC(=O)CC(C(CC2=CC(=CC(=C2)F)F)NC(=O)C3=CC4=C(C=C3)OCCO4)O

Isomeric SMILES

CC(C)[C@@H](C(=O)NC1CC(CC(C1)C(=O)O)C(=O)O)NC(=O)C[C@@H]([C@H](CC2=CC(=CC(=C2)F)F)NC(=O)C3=CC4=C(C=C3)OCCO4)O

InChI

InChI=1S/C33H39F2N3O10/c1-16(2)29(31(42)36-23-11-19(32(43)44)10-20(12-23)33(45)46)38-28(40)15-25(39)24(9-17-7-21(34)14-22(35)8-17)37-30(41)18-3-4-26-27(13-18)48-6-5-47-26/h3-4,7-8,13-14,16,19-20,23-25,29,39H,5-6,9-12,15H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)(H,43,44)(H,45,46)/t19?,20?,23?,24-,25-,29-/m0/s1