3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium

C38H41Cl2F2N2O12S- — CID 89455646

About 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium (PubChem CID 89455646) has the molecular formula C38H41Cl2F2N2O12S- and a molecular weight of 858.72 g/mol. Its IUPAC name is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium
• PubChem CID: 89455646
• Molecular Formula: C38H41Cl2F2N2O12S-
• Molecular Weight: 858.72 g/mol
• Exact Mass: 857.17
• IUPAC Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium
• SMILES: CC(C)(C)OC(=O)CN(c1cc(CC(=O)OCC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCC1CC1)S(=O)[O-]
• InChI: InChI=1S/C38H42Cl2F2N2O12S/c1-38(2,3)56-35(46)18-44(57(49)50)29-12-24(8-10-30(29)51-19-22-4-5-22)13-34(45)53-21-36(47)54-32(15-26-27(39)16-43(48)17-28(26)40)25-9-11-31(55-37(41)42)33(14-25)52-20-23-6-7-23/h8-12,14,16-17,22-23,32,37H,4-7,13,15,18-21H2,1-3H3,(H,49,50)/p-1/t32-/m0/s1
• InChIKey: VRKDAWOZOPKVCR-YTTGMZPUSA-M
• XLogP: 6.36
• TPSA: 176.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.72
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium (CID 89455646) is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium is CC(C)(C)OC(=O)CN(c1cc(CC(=O)OCC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCC1CC1)S(=O)[O-].

What is the InChIKey of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium?

The InChIKey is VRKDAWOZOPKVCR-YTTGMZPUSA-M. The full InChI is InChI=1S/C38H42Cl2F2N2O12S/c1-38(2,3)56-35(46)18-44(57(49)50)29-12-24(8-10-30(29)51-19-22-4-5-22)13-34(45)53-21-36(47)54-32(15-26-27(39)16-43(48)17-28(26)40)25-9-11-31(55-37(41)42)33(14-25)52-20-23-6-7-23/h8-12,14,16-17,22-23,32,37H,4-7,13,15,18-21H2,1-3H3,(H,49,50)/p-1/t32-/m0/s1.

What are the key properties of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium?

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium has a molecular weight of 858.72 g/mol, XLogP of 6.36, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[2-[4-(cyclopropylmethoxy)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]acetyl]oxyacetyl]oxyethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 89455646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).