[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate

C37H40Cl2F2N2O11S2 — CID 89455836

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate (PubChem CID 89455836) has the molecular formula C37H40Cl2F2N2O11S2 and a molecular weight of 861.77 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-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate
• PubChem CID: 89455836
• Molecular Formula: C37H40Cl2F2N2O11S2
• Molecular Weight: 861.77 g/mol
• Exact Mass: 860.14
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate
• SMILES: CC(C)(C)OC(=O)CS(=O)(=O)Nc1ccc(C(=O)SCC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1
• InChI: InChI=1S/C37H40Cl2F2N2O11S2/c1-37(2,3)54-34(45)20-56(48,49)42-28-10-8-24(13-31(28)50-17-21-4-5-21)35(46)55-19-33(44)52-30(14-25-26(38)15-43(47)16-27(25)39)23-9-11-29(53-36(40)41)32(12-23)51-18-22-6-7-22/h8-13,15-16,21-22,30,36,42H,4-7,14,17-20H2,1-3H3/t30-/m0/s1
• InChIKey: PEKGULNEUMUNRH-PMERELPUSA-N
• XLogP: 7.29
• TPSA: 170.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.77
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate (CID 89455836) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate.

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-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate is CC(C)(C)OC(=O)CS(=O)(=O)Nc1ccc(C(=O)SCC(=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] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate?

The InChIKey is PEKGULNEUMUNRH-PMERELPUSA-N. The full InChI is InChI=1S/C37H40Cl2F2N2O11S2/c1-37(2,3)54-34(45)20-56(48,49)42-28-10-8-24(13-31(28)50-17-21-4-5-21)35(46)55-19-33(44)52-30(14-25-26(38)15-43(47)16-27(25)39)23-9-11-29(53-36(40)41)32(12-23)51-18-22-6-7-22/h8-13,15-16,21-22,30,36,42H,4-7,14,17-20H2,1-3H3/t30-/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-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate has a molecular weight of 861.77 g/mol, XLogP of 7.29, 19 rotatable bonds, 1 hydrogen bond donors, and 12 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-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetate is sourced from PubChem (CID 89455836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).