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

C34H33ClN2O8 — CID 6671098

IUPACmethyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@@H]1OC(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)=C[C@H](c2ccc(C(=O)OC)cc2)[C@H]1CCCO
InChIInChI=1S/C34H33ClN2O8/c1-4-44-34-25(6-5-15-38)26(20-7-9-21(10-8-20)33(42)43-3)18-29(45-34)30(39)36-23-12-14-28(19(2)16-23)37-31(40)24-13-11-22(35)17-27(24)32(37)41/h7-14,16-18,25-26,34,38H,4-6,15H2,1-3H3,(H,36,39)/t25-,26-,34-/m1/s1
InChIKeyAYSOISOFZODROE-WAWDLJLISA-N
MW633.10 g/mol
LogP5.62
Rot. Bonds10

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

methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6671098) has the molecular formula C34H33ClN2O8 and a molecular weight of 633.10 g/mol. Its IUPAC name is methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID6671098
Molecular FormulaC34H33ClN2O8
Molecular Weight633.10 g/mol
Exact Mass632.19
IUPAC Namemethyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@@H]1OC(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)=C[C@H](c2ccc(C(=O)OC)cc2)[C@H]1CCCO
InChIInChI=1S/C34H33ClN2O8/c1-4-44-34-25(6-5-15-38)26(20-7-9-21(10-8-20)33(42)43-3)18-29(45-34)30(39)36-23-12-14-28(19(2)16-23)37-31(40)24-13-11-22(35)17-27(24)32(37)41/h7-14,16-18,25-26,34,38H,4-6,15H2,1-3H3,(H,36,39)/t25-,26-,34-/m1/s1
InChIKeyAYSOISOFZODROE-WAWDLJLISA-N
XLogP5.62
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.10
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6671098) is methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@@H]1OC(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)=C[C@H](c2ccc(C(=O)OC)cc2)[C@H]1CCCO.
What is the InChIKey of methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is AYSOISOFZODROE-WAWDLJLISA-N. The full InChI is InChI=1S/C34H33ClN2O8/c1-4-44-34-25(6-5-15-38)26(20-7-9-21(10-8-20)33(42)43-3)18-29(45-34)30(39)36-23-12-14-28(19(2)16-23)37-31(40)24-13-11-22(35)17-27(24)32(37)41/h7-14,16-18,25-26,34,38H,4-6,15H2,1-3H3,(H,36,39)/t25-,26-,34-/m1/s1.
What are the key properties of methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 633.10 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R,4S)-6-[[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6671098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).