[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate

C32H34Cl2F2N3O10S+ — CID 140642080

About [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate (PubChem CID 140642080) has the molecular formula C32H34Cl2F2N3O10S+ and a molecular weight of 761.60 g/mol. Its IUPAC name is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate
• PubChem CID: 140642080
• Molecular Formula: C32H34Cl2F2N3O10S+
• Molecular Weight: 761.60 g/mol
• Exact Mass: 760.13
• IUPAC Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N(c1cc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccn1)S(C)(=O)=O
• InChI: InChI=1S/C32H33Cl2F2N3O10S/c1-32(2,3)49-31(42)39(50(4,43)44)27-12-20(9-10-38-27)29(41)46-17-28(40)47-25(13-21-22(33)14-37-15-23(21)34)19-7-8-24(48-30(35)36)26(11-19)45-16-18-5-6-18/h7-12,14-15,18,25,30H,5-6,13,16-17H2,1-4H3/p+1/t25-/m0/s1
• InChIKey: SXXUTCSHGPFZJR-VWLOTQADSA-O
• XLogP: 5.98
• TPSA: 161.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate?

The IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate (CID 140642080) is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate.

What is the SMILES notation for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate?

The canonical SMILES for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate is CC(C)(C)OC(=O)N(c1cc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccn1)S(C)(=O)=O.

What is the InChIKey of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate?

The InChIKey is SXXUTCSHGPFZJR-VWLOTQADSA-O. The full InChI is InChI=1S/C32H33Cl2F2N3O10S/c1-32(2,3)49-31(42)39(50(4,43)44)27-12-20(9-10-38-27)29(41)46-17-28(40)47-25(13-21-22(33)14-37-15-23(21)34)19-7-8-24(48-30(35)36)26(11-19)45-16-18-5-6-18/h7-12,14-15,18,25,30H,5-6,13,16-17H2,1-4H3/p+1/t25-/m0/s1.

What are the key properties of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate?

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate has a molecular weight of 761.60 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]pyridine-4-carboxylate is sourced from PubChem (CID 140642080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).