2-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1H-isoquinoline-3-carboxylate

Systemtic Name: 2-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1H-isoquinoline-3-carboxylate Openeye Name: 2-[(2S)-3-(3-carbamimidoylphenyl)-2-(2-naphthylsulfonylamino)propanoyl]-1H-isoquinoline-3-carboxylate CAS Name: 2-[(2S)-3-(3-carbamimidoylphenyl)-2-(2-naphthalenylsulfonylamino)-1-oxopropyl]-1H-isoquinoline-3-carboxylate IUPAC Name: 2-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1H-isoquinoline-3-carboxylate Traditional Name: 2-[(2S)-3-(3-amidinophenyl)-2-(2-naphthylsulfonylamino)propanoyl]-1H-isoquinoline-3-carboxylate Formula: C30H25N4O5S- MolecularWeight: 553.6083

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C=C(N1C(=O)C(CC3=CC=CC(=C3)C(=N)N)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4)C(=O)[O-]

Isomeric SMILES

C1C2=CC=CC=C2C=C(N1C(=O)[C@H](CC3=CC=CC(=C3)C(=N)N)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4)C(=O)[O-]

InChI

InChI=1S/C30H26N4O5S/c31-28(32)23-11-5-6-19(14-23)15-26(33-40(38,39)25-13-12-20-7-1-2-8-21(20)16-25)29(35)34-18-24-10-4-3-9-22(24)17-27(34)30(36)37/h1-14,16-17,26,33H,15,18H2,(H3,31,32)(H,36,37)/p-1/t26-/m0/s1