S-(triphenylmethyl) 1-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-propyl-3,4-dihydro-1H-isoquinoline-3-carbothioate

Systemtic Name: S-(triphenylmethyl) 1-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-propyl-3,4-dihydro-1H-isoquinoline-3-carbothioate Openeye Name: S-trityl 1-[2-(benzyloxycarbonylamino)-3-methyl-butanoyl]-2-propyl-3,4-dihydro-1H-isoquinoline-3-carbothioate CAS Name: 1-[3-methyl-1-oxo-2-(phenylmethoxycarbonylamino)butyl]-2-propyl-3,4-dihydro-1H-isoquinoline-3-carbothioic acid S-(triphenylmethyl) ester IUPAC Name: S-trityl 1-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-propyl-3,4-dihydro-1H-isoquinoline-3-carbothioate Traditional Name: 1-[2-(benzyloxycarbonylamino)-3-methyl-butanoyl]-2-propyl-3,4-dihydro-1H-isoquinoline-3-carbothioic acid S-trityl ester Formula: C45H46N2O4S MolecularWeight: 710.92274

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(CC2=CC=CC=C2C1C(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)C(=O)SC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

Isomeric SMILES

CCCN1C(CC2=CC=CC=C2C1C(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)C(=O)SC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C45H46N2O4S/c1-4-29-47-39(43(49)52-45(35-22-11-6-12-23-35,36-24-13-7-14-25-36)37-26-15-8-16-27-37)30-34-21-17-18-28-38(34)41(47)42(48)40(32(2)3)46-44(50)51-31-33-19-9-5-10-20-33/h5-28,32,39-41H,4,29-31H2,1-3H3,(H,46,50)