N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide hydrate

Systemtic Name: N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide hydrate Openeye Name: N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide hydrate CAS Name: N-[5-[[[5-[(2-cyanoethylamino)-oxomethyl]-1-methyl-3-pyrrolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]-4-formamido-1-methyl-2-pyrrolecarboxamide hydrate IUPAC Name: N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide hydrate Traditional Name: N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide hydrate Formula: C22H26N8O5 MolecularWeight: 482.49244

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC#N)C)C)NC=O.O

Isomeric SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC#N)C)C)NC=O.O

InChI

InChI=1S/C22H24N8O4.H2O/c1-28-10-14(25-13-31)7-18(28)21(33)27-16-9-19(30(3)12-16)22(34)26-15-8-17(29(2)11-15)20(32)24-6-4-5-23;/h7-13H,4,6H2,1-3H3,(H,24,32)(H,25,31)(H,26,34)(H,27,33);1H2