(2S)-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-[(2R,3R)-2-(3-chlorophenyl)-5-(2-dimethylaminoethyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide

Systemtic Name: (2S)-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-[(2R,3R)-2-(3-chlorophenyl)-5-(2-dimethylaminoethyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide Openeye Name: (2S)-N-[(2R,3R)-2-(3-chlorophenyl)-5-(2-dimethylaminoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide CAS Name: (2S)-N-[(2R,3R)-2-(3-chlorophenyl)-5-(2-dimethylaminoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]propanamide IUPAC Name: (2S)-N-[(2R,3R)-2-(3-chlorophenyl)-5-(2-dimethylaminoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide Traditional Name: (2S)-N-[(2R,3R)-2-(3-chlorophenyl)-5-(2-dimethylaminoethyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propionamide Formula: C30H31ClF2N4O3S MolecularWeight: 601.106946

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC(=CC=C3)Cl)NC(=O)CC4=CC(=CC(=C4)F)F

Isomeric SMILES

C[C@@H](C(=O)N[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC(=CC=C3)Cl)NC(=O)CC4=CC(=CC(=C4)F)F

InChI

InChI=1S/C30H31ClF2N4O3S/c1-18(34-26(38)15-19-13-22(32)17-23(33)14-19)29(39)35-27-28(20-7-6-8-21(31)16-20)41-25-10-5-4-9-24(25)37(30(27)40)12-11-36(2)3/h4-10,13-14,16-18,27-28H,11-12,15H2,1-3H3,(H,34,38)(H,35,39)/t18-,27-,28+/m0/s1