N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-[5-methyl-2-(naphthalen-2-ylsulfonylamino)-1H-indol-3-yl]propanamide; sulfurous acid

Systemtic Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-[5-methyl-2-(naphthalen-2-ylsulfonylamino)-1H-indol-3-yl]propanamide; sulfurous acid Openeye Name: N-[(1-carbamimidoyl-3-piperidyl)methyl]-3-[5-methyl-2-(2-naphthylsulfonylamino)-1H-indol-3-yl]propanamide; sulfurous acid CAS Name: N-[(1-carbamimidoyl-3-piperidinyl)methyl]-3-[5-methyl-2-(2-naphthalenylsulfonylamino)-1H-indol-3-yl]propanamide; sulfurous acid IUPAC Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-[5-methyl-2-(naphthalen-2-ylsulfonylamino)-1H-indol-3-yl]propanamide; sulfurous acid Traditional Name: N-[(1-amidino-3-piperidyl)methyl]-3-[5-methyl-2-(2-naphthylsulfonylamino)-1H-indol-3-yl]propionamide; sulfurous acid Formula: C29H36N6O6S2 MolecularWeight: 628.76274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)NC(=C2CCC(=O)NCC3CCCN(C3)C(=N)N)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4.OS(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)NC(=C2CCC(=O)NCC3CCCN(C3)C(=N)N)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4.OS(=O)O

InChI

InChI=1S/C29H34N6O3S.H2O3S/c1-19-8-12-26-25(15-19)24(11-13-27(36)32-17-20-5-4-14-35(18-20)29(30)31)28(33-26)34-39(37,38)23-10-9-21-6-2-3-7-22(21)16-23;1-4(2)3/h2-3,6-10,12,15-16,20,33-34H,4-5,11,13-14,17-18H2,1H3,(H3,30,31)(H,32,36);(H2,1,2,3)