[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate

C34H39Cl2F2N3O9S — CID 89455885

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate (PubChem CID 89455885) has the molecular formula C34H39Cl2F2N3O9S and a molecular weight of 774.67 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate
• PubChem CID: 89455885
• Molecular Formula: C34H39Cl2F2N3O9S
• Molecular Weight: 774.67 g/mol
• Exact Mass: 773.18
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate
• SMILES: CN(CC(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)Cc1ccc(N(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C34H39Cl2F2N3O9S/c1-34(2,3)50-33(43)41(51(5,45)46)24-11-8-21(9-12-24)16-39(4)19-31(42)48-29(15-25-26(35)17-40(44)18-27(25)36)23-10-13-28(49-32(37)38)30(14-23)47-20-22-6-7-22/h8-14,17-18,22,29,32H,6-7,15-16,19-20H2,1-5H3/t29-/m0/s1
• InChIKey: ASBQTSZCMQILNE-LJAQVGFWSA-N
• XLogP: 6.68
• TPSA: 138.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.67
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate (CID 89455885) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate is CN(CC(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)Cc1ccc(N(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate?

The InChIKey is ASBQTSZCMQILNE-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H39Cl2F2N3O9S/c1-34(2,3)50-33(43)41(51(5,45)46)24-11-8-21(9-12-24)16-39(4)19-31(42)48-29(15-25-26(35)17-40(44)18-27(25)36)23-10-13-28(49-32(37)38)30(14-23)47-20-22-6-7-22/h8-14,17-18,22,29,32H,6-7,15-16,19-20H2,1-5H3/t29-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate has a molecular weight of 774.67 g/mol, XLogP of 6.68, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]methyl]amino]acetate is sourced from PubChem (CID 89455885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).