(2S)-3-[[3-(4-carbamimidoylphenyl)-4-oxidanylidene-3,8-diazaspiro[4.5]decan-8-yl]carbonylamino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

Systemtic Name: (2S)-3-[[3-(4-carbamimidoylphenyl)-4-oxidanylidene-3,8-diazaspiro[4.5]decan-8-yl]carbonylamino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid Openeye Name: (2S)-3-[[3-(4-carbamimidoylphenyl)-4-oxo-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-2-(p-tolylsulfonylamino)propanoic acid CAS Name: (2S)-3-[[[3-(4-carbamimidoylphenyl)-4-oxo-3,8-diazaspiro[4.5]decan-8-yl]-oxomethyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid IUPAC Name: (2S)-3-[[3-(4-carbamimidoylphenyl)-4-oxo-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid Traditional Name: (2S)-3-[[3-(4-amidinophenyl)-4-keto-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-2-(tosylamino)propionic acid Formula: C26H32N6O6S MolecularWeight: 556.63388

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)N2CCC3(CC2)CCN(C3=O)C4=CC=C(C=C4)C(=N)N)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CNC(=O)N2CCC3(CC2)CCN(C3=O)C4=CC=C(C=C4)C(=N)N)C(=O)O

InChI

InChI=1S/C26H32N6O6S/c1-17-2-8-20(9-3-17)39(37,38)30-21(23(33)34)16-29-25(36)31-13-10-26(11-14-31)12-15-32(24(26)35)19-6-4-18(5-7-19)22(27)28/h2-9,21,30H,10-16H2,1H3,(H3,27,28)(H,29,36)(H,33,34)/t21-/m0/s1