[(2R,3S)-3-azanyl-4-[3,5-bis(fluoranyl)phenyl]-1-[(3-cyanophenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methyl-benzoate

Systemtic Name: [(2R,3S)-3-azanyl-4-[3,5-bis(fluoranyl)phenyl]-1-[(3-cyanophenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methyl-benzoate Openeye Name: [(1R,2S)-2-amino-1-[[(3-cyanophenyl)methylamino]methyl]-3-(3,5-difluorophenyl)propyl] 3-(dipropylcarbamoyl)-5-methyl-benzoate CAS Name: 3-[(dipropylamino)-oxomethyl]-5-methylbenzoic acid [(2R,3S)-3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] ester IUPAC Name: [(2R,3S)-3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate Traditional Name: 3-(dipropylcarbamoyl)-5-methyl-benzoic acid [(1R,2S)-2-amino-1-[[(3-cyanobenzyl)amino]methyl]-3-(3,5-difluorophenyl)propyl] ester Formula: C33H38F2N4O3 MolecularWeight: 576.676626

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCC)C(=O)C1=CC(=CC(=C1)C)C(=O)OC(CNCC2=CC=CC(=C2)C#N)C(CC3=CC(=CC(=C3)F)F)N

Isomeric SMILES

CCCN(CCC)C(=O)C1=CC(=CC(=C1)C)C(=O)O[C@H](CNCC2=CC=CC(=C2)C#N)[C@H](CC3=CC(=CC(=C3)F)F)N

InChI

InChI=1S/C33H38F2N4O3/c1-4-9-39(10-5-2)32(40)26-11-22(3)12-27(17-26)33(41)42-31(21-38-20-24-8-6-7-23(13-24)19-36)30(37)16-25-14-28(34)18-29(35)15-25/h6-8,11-15,17-18,30-31,38H,4-5,9-10,16,20-21,37H2,1-3H3/t30-,31+/m0/s1