tert-butyl N-[1-[(4-azanyl-5-cyclohexyl-1-oxidanidyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(3-oxidanylpentanoyl)amino]-3-(4H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]-N-(2-azanyl-3-phenyl-propanoyl)carbamate

Systemtic Name: tert-butyl N-[1-[(4-azanyl-5-cyclohexyl-1-oxidanidyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(3-oxidanylpentanoyl)amino]-3-(4H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]-N-(2-azanyl-3-phenyl-propanoyl)carbamate Openeye Name: tert-butyl N-[2-[(4-amino-5-cyclohexyl-1-oxido-quinuclidin-1-ium-2-yl)-(3-hydroxypentanoyl)amino]-1-(4H-imidazol-4-ylmethyl)-2-oxo-ethyl]-N-(2-amino-3-phenyl-propanoyl)carbamate CAS Name: N-[1-[(4-amino-5-cyclohexyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl)-(3-hydroxy-1-oxopentyl)amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-N-(2-amino-1-oxo-3-phenylpropyl)carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[1-[(4-amino-5-cyclohexyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl)-(3-hydroxypentanoyl)amino]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-N-(2-amino-3-phenylpropanoyl)carbamate Traditional Name: N-[2-[(4-amino-5-cyclohexyl-1-oxido-quinuclidin-1-ium-2-yl)-(3-hydroxypentanoyl)amino]-1-(4H-imidazol-4-ylmethyl)-2-keto-ethyl]-N-phenylalanyl-carbamic acid tert-butyl ester Formula: C38H57N7O7 MolecularWeight: 723.90188

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(=O)N(C1CC2(CC[N+]1(CC2C3CCCCC3)[O-])N)C(=O)C(CC4C=NC=N4)N(C(=O)C(CC5=CC=CC=C5)N)C(=O)OC(C)(C)C)O

Isomeric SMILES

CCC(CC(=O)N(C1CC2(CC[N+]1(CC2C3CCCCC3)[O-])N)C(=O)C(CC4C=NC=N4)N(C(=O)C(CC5=CC=CC=C5)N)C(=O)OC(C)(C)C)O

InChI

InChI=1S/C38H57N7O7/c1-5-28(46)20-33(47)44(32-21-38(40)16-17-45(32,51)23-29(38)26-14-10-7-11-15-26)35(49)31(19-27-22-41-24-42-27)43(36(50)52-37(2,3)4)34(48)30(39)18-25-12-8-6-9-13-25/h6,8-9,12-13,22,24,26-32,46H,5,7,10-11,14-21,23,39-40H2,1-4H3