1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxidanylidene-1-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]guanidine

Systemtic Name: 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxidanylidene-1-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]guanidine Openeye Name: 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]guanidine CAS Name: 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-azepanyl]guanidine IUPAC Name: 1-cyano-3-(2-methyl-1,3-benzoxazol-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine Traditional Name: 1-cyano-2-[(3S)-2-keto-1-(2-keto-2-pyrrolidino-ethyl)azepan-3-yl]-3-(2-methyl-1,3-benzoxazol-5-yl)guanidine Formula: C22H27N7O3 MolecularWeight: 437.49488

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(O1)C=CC(=C2)NC(=NC3CCCCN(C3=O)CC(=O)N4CCCC4)NC#N

Isomeric SMILES

CC1=NC2=C(O1)C=CC(=C2)NC(=N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)NC#N

InChI

InChI=1S/C22H27N7O3/c1-15-25-18-12-16(7-8-19(18)32-15)26-22(24-14-23)27-17-6-2-3-11-29(21(17)31)13-20(30)28-9-4-5-10-28/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,24,26,27)/t17-/m0/s1