2-methyl-1-[2-[[[(E)-N'-naphthalen-2-ylsulfonylcarbamimidoyl]amino]-phenyl-amino]propanoyl]piperidine-3-carboxylic acid

Systemtic Name: 2-methyl-1-[2-[[[(E)-N'-naphthalen-2-ylsulfonylcarbamimidoyl]amino]-phenyl-amino]propanoyl]piperidine-3-carboxylic acid Openeye Name: 2-methyl-1-[2-(N-[[(E)-N'-(2-naphthylsulfonyl)carbamimidoyl]amino]anilino)propanoyl]piperidine-3-carboxylic acid CAS Name: 1-[2-(N-[[(E)-amino(2-naphthalenylsulfonylimino)methyl]amino]anilino)-1-oxopropyl]-2-methyl-3-piperidinecarboxylic acid IUPAC Name: 2-methyl-1-[2-(N-[[(E)-N'-naphthalen-2-ylsulfonylcarbamimidoyl]amino]anilino)propanoyl]piperidine-3-carboxylic acid Traditional Name: 2-methyl-1-[2-(N-[[(E)-N'-(2-naphthylsulfonyl)amidino]amino]anilino)propanoyl]nipecotic acid Formula: C27H31N5O5S MolecularWeight: 537.63054

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(CCCN1C(=O)C(C)N(C2=CC=CC=C2)NC(=NS(=O)(=O)C3=CC4=CC=CC=C4C=C3)N)C(=O)O

Isomeric SMILES

CC1C(CCCN1C(=O)C(C)N(C2=CC=CC=C2)N/C(=N/S(=O)(=O)C3=CC4=CC=CC=C4C=C3)/N)C(=O)O

InChI

InChI=1S/C27H31N5O5S/c1-18-24(26(34)35)13-8-16-31(18)25(33)19(2)32(22-11-4-3-5-12-22)29-27(28)30-38(36,37)23-15-14-20-9-6-7-10-21(20)17-23/h3-7,9-12,14-15,17-19,24H,8,13,16H2,1-2H3,(H,34,35)(H3,28,29,30)