3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine

C34H36Cl2F2N2O11S — CID 89479827

About 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine (PubChem CID 89479827) has the molecular formula C34H36Cl2F2N2O11S and a molecular weight of 789.63 g/mol. Its IUPAC name is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine
• PubChem CID: 89479827
• Molecular Formula: C34H36Cl2F2N2O11S
• Molecular Weight: 789.63 g/mol
• Exact Mass: 788.14
• IUPAC Name: 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine
• SMILES: COc1ccc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CC(=O)OC(C)(C)C)S(=O)O
• InChI: InChI=1S/C34H36Cl2F2N2O11S/c1-34(2,3)51-30(41)16-40(52(44)45)25-11-21(8-9-26(25)46-4)32(43)48-18-31(42)49-28(13-22-23(35)14-39-15-24(22)36)20-7-10-27(50-33(37)38)29(12-20)47-17-19-5-6-19/h7-12,14-15,19,28,33H,5-6,13,16-18H2,1-4H3,(H,44,45)/t28-/m0/s1
• InChIKey: GPYYCPQYLKTBBR-NDEPHWFRSA-N
• XLogP: 6.76
• TPSA: 160.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.63
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine?

The IUPAC name of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine (CID 89479827) is 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine.

What is the SMILES notation for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine?

The canonical SMILES for 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine is COc1ccc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CC(=O)OC(C)(C)C)S(=O)O.

What is the InChIKey of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine?

The InChIKey is GPYYCPQYLKTBBR-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H36Cl2F2N2O11S/c1-34(2,3)51-30(41)16-40(52(44)45)25-11-21(8-9-26(25)46-4)32(43)48-18-31(42)49-28(13-22-23(35)14-39-15-24(22)36)20-7-10-27(50-33(37)38)29(12-20)47-17-19-5-6-19/h7-12,14-15,19,28,33H,5-6,13,16-18H2,1-4H3,(H,44,45)/t28-/m0/s1.

What are the key properties of 3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine?

3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine has a molecular weight of 789.63 g/mol, XLogP of 6.76, 17 rotatable bonds, 1 hydrogen bond donors, and 11 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-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]benzoyl]oxyacetyl]oxyethyl]pyridine is sourced from PubChem (CID 89479827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).