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

Systemtic Name: tert-butyl N-(2-azanyl-3-phenyl-propanoyl)-N-[1-[3,4-bis(azanyl)-5-cyclohexyl-1-(4-oxidanylbutyl)-2-(3-oxidanylpentanoyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-3-(4H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]carbamate Openeye Name: tert-butyl N-(2-amino-3-phenyl-propanoyl)-N-[2-[3,4-diamino-5-cyclohexyl-1-(4-hydroxybutyl)-2-(3-hydroxypentanoyl)quinuclidin-1-ium-2-yl]-1-(4H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamate CAS Name: N-(2-amino-1-oxo-3-phenylpropyl)-N-[1-[3,4-diamino-5-cyclohexyl-1-(4-hydroxybutyl)-2-(3-hydroxy-1-oxopentyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-(2-amino-3-phenylpropanoyl)-N-[1-[3,4-diamino-5-cyclohexyl-1-(4-hydroxybutyl)-2-(3-hydroxypentanoyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]carbamate Traditional Name: N-[2-[3,4-diamino-5-cyclohexyl-1-(4-hydroxybutyl)-2-(3-hydroxypentanoyl)quinuclidin-1-ium-2-yl]-1-(4H-imidazol-4-ylmethyl)-2-keto-ethyl]-N-phenylalanyl-carbamic acid tert-butyl ester Formula: C42H66N7O7+ MolecularWeight: 781.01614

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(=O)C1(C(C2(CC[N+]1(CC2C3CCCCC3)CCCCO)N)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)C1(C(C2(CC[N+]1(CC2C3CCCCC3)CCCCO)N)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/C42H66N7O7/c1-5-31(51)24-35(52)42(38(44)41(45)18-20-49(42,19-12-13-21-50)26-32(41)29-16-10-7-11-17-29)36(53)34(23-30-25-46-27-47-30)48(39(55)56-40(2,3)4)37(54)33(43)22-28-14-8-6-9-15-28/h6,8-9,14-15,25,27,29-34,38,50-51H,5,7,10-13,16-24,26,43-45H2,1-4H3/q+1