[bis(azanyl)methylideneamino]-[3-[3-ethoxy-3-oxidanylidene-1-(2-phenylbutanoylamino)propyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonyl-azanium

Systemtic Name: [bis(azanyl)methylideneamino]-[3-[3-ethoxy-3-oxidanylidene-1-(2-phenylbutanoylamino)propyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonyl-azanium Openeye Name: tert-butoxycarbonyl-(3-tert-butoxycarbonylphenyl)sulfonyl-[3-[3-ethoxy-3-oxo-1-(2-phenylbutanoylamino)propyl]phenyl]-guanidino-ammonium CAS Name: (diaminomethylideneamino)-[3-[3-ethoxy-3-oxo-1-[(1-oxo-2-phenylbutyl)amino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy-oxomethyl]-[3-[(2-methylpropan-2-yl)oxy-oxomethyl]phenyl]sulfonylammonium IUPAC Name: (diaminomethylideneamino)-[3-[3-ethoxy-3-oxo-1-(2-phenylbutanoylamino)propyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfonylazanium Traditional Name: tert-butoxycarbonyl-(3-tert-butoxycarbonylphenyl)sulfonyl-[3-[3-ethoxy-3-keto-1-(2-phenylbutanoylamino)propyl]phenyl]-guanidino-ammonium Formula: C38H50N5O9S+ MolecularWeight: 752.8967

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)C(=O)NC(CC(=O)OCC)C2=CC(=CC=C2)[N+](C(=O)OC(C)(C)C)(N=C(N)N)S(=O)(=O)C3=CC=CC(=C3)C(=O)OC(C)(C)C

Isomeric SMILES

CCC(C1=CC=CC=C1)C(=O)NC(CC(=O)OCC)C2=CC(=CC=C2)[N+](C(=O)OC(C)(C)C)(N=C(N)N)S(=O)(=O)C3=CC=CC(=C3)C(=O)OC(C)(C)C

InChI

InChI=1S/C38H49N5O9S/c1-9-30(25-16-12-11-13-17-25)33(45)41-31(24-32(44)50-10-2)26-18-14-20-28(22-26)43(42-35(39)40,36(47)52-38(6,7)8)53(48,49)29-21-15-19-27(23-29)34(46)51-37(3,4)5/h11-23,30-31H,9-10,24H2,1-8H3,(H4-,39,40,41,42,45)/p+1