methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate

C22H24ClN3O5 — CID 47040497

IUPACmethyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)NC(CN2CCCC2=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H24ClN3O5/c1-30-19-12-17(16(23)11-15(19)21(28)31-2)24-22(29)25-18(14-7-4-3-5-8-14)13-26-10-6-9-20(26)27/h3-5,7-8,11-12,18H,6,9-10,13H2,1-2H3,(H2,24,25,29)
InChIKeyYXKPXUUINMRVSQ-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.62
Rot. Bonds7

About methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate

methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate (PubChem CID 47040497) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate
PubChem CID47040497
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Namemethyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)NC(CN2CCCC2=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H24ClN3O5/c1-30-19-12-17(16(23)11-15(19)21(28)31-2)24-22(29)25-18(14-7-4-3-5-8-14)13-26-10-6-9-20(26)27/h3-5,7-8,11-12,18H,6,9-10,13H2,1-2H3,(H2,24,25,29)
InChIKeyYXKPXUUINMRVSQ-UHFFFAOYSA-N
XLogP3.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate?
The IUPAC name of methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate (CID 47040497) is methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate is COC(=O)c1cc(Cl)c(NC(=O)NC(CN2CCCC2=O)c2ccccc2)cc1OC.
What is the InChIKey of methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate?
The InChIKey is YXKPXUUINMRVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-30-19-12-17(16(23)11-15(19)21(28)31-2)24-22(29)25-18(14-7-4-3-5-8-14)13-26-10-6-9-20(26)27/h3-5,7-8,11-12,18H,6,9-10,13H2,1-2H3,(H2,24,25,29).
What are the key properties of methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate?
methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate has a molecular weight of 445.90 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methoxy-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]carbamoylamino]benzoate is sourced from PubChem (CID 47040497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).