[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]benzoyl]sulfanylacetate

C34H36Cl2F2N2O11S2 — CID 89455815

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]benzoyl]sulfanylacetate (PubChem CID 89455815) has the molecular formula C34H36Cl2F2N2O11S2 and a molecular weight of 821.70 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-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]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-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]benzoyl]sulfanylacetate
• PubChem CID: 89455815
• Molecular Formula: C34H36Cl2F2N2O11S2
• Molecular Weight: 821.70 g/mol
• Exact Mass: 820.11
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]benzoyl]sulfanylacetate
• SMILES: COc1ccc(C(=O)SCC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(C(=O)OC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C34H36Cl2F2N2O11S2/c1-34(2,3)51-33(43)40(53(5,45)46)25-12-21(9-10-26(25)47-4)31(42)52-18-30(41)49-28(14-22-23(35)15-39(44)16-24(22)36)20-8-11-27(50-32(37)38)29(13-20)48-17-19-6-7-19/h8-13,15-16,19,28,32H,6-7,14,17-18H2,1-5H3/t28-/m0/s1
• InChIKey: PEQFXLMLJUUGTA-NDEPHWFRSA-N
• XLogP: 7.13
• TPSA: 161.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.70
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
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-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]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-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]benzoyl]sulfanylacetate (CID 89455815) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]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-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]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-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]benzoyl]sulfanylacetate is COc1ccc(C(=O)SCC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(C(=O)OC(C)(C)C)S(C)(=O)=O.

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

The InChIKey is PEQFXLMLJUUGTA-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H36Cl2F2N2O11S2/c1-34(2,3)51-33(43)40(53(5,45)46)25-12-21(9-10-26(25)47-4)31(42)52-18-30(41)49-28(14-22-23(35)15-39(44)16-24(22)36)20-8-11-27(50-32(37)38)29(13-20)48-17-19-6-7-19/h8-13,15-16,19,28,32H,6-7,14,17-18H2,1-5H3/t28-/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-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]benzoyl]sulfanylacetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]benzoyl]sulfanylacetate has a molecular weight of 821.70 g/mol, XLogP of 7.13, 15 rotatable bonds, 0 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-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]benzoyl]sulfanylacetate is sourced from PubChem (CID 89455815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).