N-[(2R)-1-(3-azanylpropylamino)-3-naphthalen-2-yl-1-oxidanylidene-propan-2-yl]-4-(8-fluoranyl-4-oxidanylidene-1,5-benzothiazepin-5-yl)butanamide

Systemtic Name: N-[(2R)-1-(3-azanylpropylamino)-3-naphthalen-2-yl-1-oxidanylidene-propan-2-yl]-4-(8-fluoranyl-4-oxidanylidene-1,5-benzothiazepin-5-yl)butanamide Openeye Name: N-[(1R)-2-(3-aminopropylamino)-1-(2-naphthylmethyl)-2-oxo-ethyl]-4-(8-fluoro-4-oxo-1,5-benzothiazepin-5-yl)butanamide CAS Name: N-[(2R)-1-(3-aminopropylamino)-3-(2-naphthalenyl)-1-oxopropan-2-yl]-4-(8-fluoro-4-oxo-1,5-benzothiazepin-5-yl)butanamide IUPAC Name: N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(8-fluoro-4-oxo-1,5-benzothiazepin-5-yl)butanamide Traditional Name: N-[(1R)-2-(3-aminopropylamino)-2-keto-1-(2-naphthylmethyl)ethyl]-4-(8-fluoro-4-keto-1,5-benzothiazepin-5-yl)butyramide Formula: C29H31FN4O3S MolecularWeight: 534.644843

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C=C(C=CC2=C1)CC(C(=O)NCCCN)NC(=O)CCCN3C4=C(C=C(C=C4)F)SC=CC3=O

Isomeric SMILES

C1=CC=C2C=C(C=CC2=C1)C[C@H](C(=O)NCCCN)NC(=O)CCCN3C4=C(C=C(C=C4)F)SC=CC3=O

InChI

InChI=1S/C29H31FN4O3S/c30-23-10-11-25-26(19-23)38-16-12-28(36)34(25)15-3-7-27(35)33-24(29(37)32-14-4-13-31)18-20-8-9-21-5-1-2-6-22(21)17-20/h1-2,5-6,8-12,16-17,19,24H,3-4,7,13-15,18,31H2,(H,32,37)(H,33,35)/t24-/m1/s1