[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate

C38H45Cl2F2N3O10S — CID 86720432

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (PubChem CID 86720432) has the molecular formula C38H45Cl2F2N3O10S and a molecular weight of 844.76 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
• PubChem CID: 86720432
• Molecular Formula: C38H45Cl2F2N3O10S
• Molecular Weight: 844.76 g/mol
• Exact Mass: 843.22
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
• SMILES: CN(C)CCS(=O)(=O)N(C(=O)OC(C)(C)C)c1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1
• InChI: InChI=1S/C38H45Cl2F2N3O10S/c1-38(2,3)55-37(47)45(56(49,50)15-14-43(4)5)30-12-10-26(17-33(30)51-21-23-6-7-23)35(46)53-32(18-27-28(39)19-44(48)20-29(27)40)25-11-13-31(54-36(41)42)34(16-25)52-22-24-8-9-24/h10-13,16-17,19-20,23-24,32,36H,6-9,14-15,18,21-22H2,1-5H3/t32-/m0/s1
• InChIKey: GZYUASQZQZBLLB-YTTGMZPUSA-N
• XLogP: 7.58
• TPSA: 147.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.76
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate (CID 86720432) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is CN(C)CCS(=O)(=O)N(C(=O)OC(C)(C)C)c1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1.

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

The InChIKey is GZYUASQZQZBLLB-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H45Cl2F2N3O10S/c1-38(2,3)55-37(47)45(56(49,50)15-14-43(4)5)30-12-10-26(17-33(30)51-21-23-6-7-23)35(46)53-32(18-27-28(39)19-44(48)20-29(27)40)25-11-13-31(54-36(41)42)34(16-25)52-22-24-8-9-24/h10-13,16-17,19-20,23-24,32,36H,6-9,14-15,18,21-22H2,1-5H3/t32-/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] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate has a molecular weight of 844.76 g/mol, XLogP of 7.58, 18 rotatable bonds, 0 hydrogen bond donors, and 11 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] 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate is sourced from PubChem (CID 86720432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).