N-[1-(2-aminocarbonylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-2,2-dimethyl-5-oxidanylidene-thiomorpholine-3-carboxamide hydrate

Systemtic Name: N-[1-(2-aminocarbonylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-2,2-dimethyl-5-oxidanylidene-thiomorpholine-3-carboxamide hydrate Openeye Name: N-[2-(2-carbamoylpyrrolidin-1-yl)-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-2,2-dimethyl-5-oxo-thiomorpholine-3-carboxamide hydrate CAS Name: N-[1-(2-carbamoyl-1-pyrrolidinyl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3-thiomorpholinecarboxamide hydrate IUPAC Name: N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,2-dimethyl-5-oxothiomorpholine-3-carboxamide hydrate Traditional Name: N-[2-(2-carbamoylpyrrolidino)-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]-5-keto-2,2-dimethyl-thiomorpholine-3-carboxamide hydrate Formula: C18H28N6O5S MolecularWeight: 440.51712

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(NC(=O)CS1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N)C.O

Isomeric SMILES

CC1(C(NC(=O)CS1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N)C.O

InChI

InChI=1S/C18H26N6O4S.H2O/c1-18(2)14(23-13(25)8-29-18)16(27)22-11(6-10-7-20-9-21-10)17(28)24-5-3-4-12(24)15(19)26;/h7,9,11-12,14H,3-6,8H2,1-2H3,(H2,19,26)(H,20,21)(H,22,27)(H,23,25);1H2