O1-(4-naphthalen-2-ylbutanoylamino) O6-(phenylmethyl) 2-(isoquinolin-3-ylcarbonylamino)hexanedioate

Systemtic Name: O1-(4-naphthalen-2-ylbutanoylamino) O6-(phenylmethyl) 2-(isoquinolin-3-ylcarbonylamino)hexanedioate Openeye Name: O6-benzyl O1-[4-(2-naphthyl)butanoylamino] 2-(isoquinoline-3-carbonylamino)hexanedioate CAS Name: 2-[[3-isoquinolinyl(oxo)methyl]amino]hexanedioic acid O1-[[4-(2-naphthalenyl)-1-oxobutyl]amino] ester O6-(phenylmethyl) ester IUPAC Name: 6-O-benzyl 1-O-(4-naphthalen-2-ylbutanoylamino) 2-(isoquinoline-3-carbonylamino)hexanedioate Traditional Name: 2-(isoquinoline-3-carbonylamino)adipic acid O6-benzyl ester O1-[4-(2-naphthyl)butanoylamino] ester Formula: C37H35N3O6 MolecularWeight: 617.6903

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)CCCC(C(=O)ONC(=O)CCCC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC5=CC=CC=C5C=N4

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CCCC(C(=O)ONC(=O)CCCC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC5=CC=CC=C5C=N4

InChI

InChI=1S/C37H35N3O6/c41-34(18-8-12-26-20-21-28-13-4-5-14-29(28)22-26)40-46-37(44)32(17-9-19-35(42)45-25-27-10-2-1-3-11-27)39-36(43)33-23-30-15-6-7-16-31(30)24-38-33/h1-7,10-11,13-16,20-24,32H,8-9,12,17-19,25H2,(H,39,43)(H,40,41)