methyl 2-[(1-aminocarbonyl-1-carbamimidoyl-2-piperidin-3-yl-piperidin-1-ium-3-yl)carbonyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]ethanoate

Systemtic Name: methyl 2-[(1-aminocarbonyl-1-carbamimidoyl-2-piperidin-3-yl-piperidin-1-ium-3-yl)carbonyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]ethanoate Openeye Name: methyl 2-[[1-carbamimidoyl-1-carbamoyl-2-(3-piperidyl)piperidin-1-ium-3-carbonyl]-[3-(2-naphthylsulfonylamino)propanoyl]amino]acetate CAS Name: 2-[[[1-carbamimidoyl-1-carbamoyl-2-(3-piperidinyl)-3-piperidin-1-iumyl]-oxomethyl]-[3-(2-naphthalenylsulfonylamino)-1-oxopropyl]amino]acetic acid methyl ester IUPAC Name: methyl 2-[(1-carbamimidoyl-1-carbamoyl-2-piperidin-3-ylpiperidin-1-ium-3-carbonyl)-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]acetate Traditional Name: 2-[[1-amidino-1-carbamoyl-2-(3-piperidyl)piperidin-1-ium-3-carbonyl]-[3-(2-naphthylsulfonylamino)propanoyl]amino]acetic acid methyl ester Formula: C29H40N7O7S+ MolecularWeight: 630.7356

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN(C(=O)CCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)C3CCC[N+](C3C4CCCNC4)(C(=N)N)C(=O)N

Isomeric SMILES

COC(=O)CN(C(=O)CCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)C3CCC[N+](C3C4CCCNC4)(C(=N)N)C(=O)N

InChI

InChI=1S/C29H39N7O7S/c1-43-25(38)18-35(24(37)12-14-34-44(41,42)22-11-10-19-6-2-3-7-20(19)16-22)27(39)23-9-5-15-36(28(30)31,29(32)40)26(23)21-8-4-13-33-17-21/h2-3,6-7,10-11,16,21,23,26,33-34H,4-5,8-9,12-15,17-18H2,1H3,(H4-,30,31,32,40)/p+1