3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(1S,2S,3R,4R)-2,3,4,5-tetrakis(oxidanyl)-1-thiophen-3-yl-pentyl]piperazin-1-yl]butyl]-N-methyl-naphthalene-1-carboxamide

Systemtic Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(1S,2S,3R,4R)-2,3,4,5-tetrakis(oxidanyl)-1-thiophen-3-yl-pentyl]piperazin-1-yl]butyl]-N-methyl-naphthalene-1-carboxamide Openeye Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(1S,2S,3R,4R)-2,3,4,5-tetrahydroxy-1-(3-thienyl)pentyl]piperazin-1-yl]butyl]-N-methyl-naphthalene-1-carboxamide CAS Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(1S,2S,3R,4R)-2,3,4,5-tetrahydroxy-1-(3-thiophenyl)pentyl]-1-piperazinyl]butyl]-N-methyl-1-naphthalenecarboxamide IUPAC Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(1S,2S,3R,4R)-2,3,4,5-tetrahydroxy-1-thiophen-3-ylpentyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide Traditional Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(1S,2S,3R,4R)-2,3,4,5-tetrahydroxy-1-(3-thienyl)pentyl]piperazino]butyl]-N-methyl-1-naphthamide Formula: C36H40Cl2N4O5S MolecularWeight: 711.6976

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(CCN1CCN(CC1)C(C2=CSC=C2)C(C(C(CO)O)O)O)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=CC=CC=C54)C#N

Isomeric SMILES

CN(C[C@@H](CCN1CCN(CC1)[C@@H](C2=CSC=C2)[C@@H]([C@H]([C@@H](CO)O)O)O)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=CC=CC=C54)C#N

InChI

InChI=1S/C36H40Cl2N4O5S/c1-40(36(47)29-17-23(19-39)16-25-4-2-3-5-28(25)29)20-26(24-6-7-30(37)31(38)18-24)8-10-41-11-13-42(14-12-41)33(27-9-15-48-22-27)35(46)34(45)32(44)21-43/h2-7,9,15-18,22,26,32-35,43-46H,8,10-14,20-21H2,1H3/t26-,32-,33+,34+,35+/m1/s1