methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

C40H38ClN3O11S — CID 6670043

About methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6670043) has the molecular formula C40H38ClN3O11S and a molecular weight of 804.27 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6670043
• Molecular Formula: C40H38ClN3O11S
• Molecular Weight: 804.27 g/mol
• Exact Mass: 803.19
• IUPAC Name: methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C=C(C(=O)Nc3ccc(N4C(=O)c5ccc(Cl)cc5C4=O)c(C)c3)O[C@@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C40H38ClN3O11S/c1-24-20-29(9-15-34(24)44-38(47)32-14-8-28(41)23-33(32)39(44)48)42-37(46)35-21-27(25-4-6-26(7-5-25)40(49)53-3)22-36(55-35)54-19-17-43(16-18-45)56(50,51)31-12-10-30(52-2)11-13-31/h4-15,20-21,23,27,36,45H,16-19,22H2,1-3H3,(H,42,46)/t27-,36+/m0/s1
• InChIKey: AGRQATXTXVEUEH-HGGZLQRRSA-N
• XLogP: 5.30
• TPSA: 178.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.27
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6670043) is methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@H]2C=C(C(=O)Nc3ccc(N4C(=O)c5ccc(Cl)cc5C4=O)c(C)c3)O[C@@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1.

What is the InChIKey of methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is AGRQATXTXVEUEH-HGGZLQRRSA-N. The full InChI is InChI=1S/C40H38ClN3O11S/c1-24-20-29(9-15-34(24)44-38(47)32-14-8-28(41)23-33(32)39(44)48)42-37(46)35-21-27(25-4-6-26(7-5-25)40(49)53-3)22-36(55-35)54-19-17-43(16-18-45)56(50,51)31-12-10-30(52-2)11-13-31/h4-15,20-21,23,27,36,45H,16-19,22H2,1-3H3,(H,42,46)/t27-,36+/m0/s1.

What are the key properties of methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 804.27 g/mol, XLogP of 5.30, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4R)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6670043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).