methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate

C21H26N2O8S — CID 46546810

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H26N2O8S/c1-28-16-7-6-14(12-18(16)29-2)15(13-19(24)30-3)22-21(25)17-8-9-20(31-17)32(26,27)23-10-4-5-11-23/h6-9,12,15H,4-5,10-11,13H2,1-3H3,(H,22,25)
InChIKeyMVMJXBJFDKMRMW-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.12
Rot. Bonds9

About methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate (PubChem CID 46546810) has the molecular formula C21H26N2O8S and a molecular weight of 466.51 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate
PubChem CID46546810
Molecular FormulaC21H26N2O8S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H26N2O8S/c1-28-16-7-6-14(12-18(16)29-2)15(13-19(24)30-3)22-21(25)17-8-9-20(31-17)32(26,27)23-10-4-5-11-23/h6-9,12,15H,4-5,10-11,13H2,1-3H3,(H,22,25)
InChIKeyMVMJXBJFDKMRMW-UHFFFAOYSA-N
XLogP2.12
TPSA124.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-[[5-(methylsulfamoyl)furan-2-carbonyl]amino]propanoate
CID 46438353
N-[1-(3-chlorophenyl)propyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55632155
N-(5-chloro-2,4-dimethoxyphenyl)-5-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 46575932
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55783915
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269
methyl 3-(3,4-dimethoxyphenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 42920265
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55633664
methyl 5-pyrrolidin-1-ylsulfonylfuran-2-carboxylate
CID 716787
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100679907
4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 94014174
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate
CID 46597144
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100683262

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate (CID 46546810) is methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate?
The InChIKey is MVMJXBJFDKMRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8S/c1-28-16-7-6-14(12-18(16)29-2)15(13-19(24)30-3)22-21(25)17-8-9-20(31-17)32(26,27)23-10-4-5-11-23/h6-9,12,15H,4-5,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate has a molecular weight of 466.51 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoate is sourced from PubChem (CID 46546810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).