[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C24H25N3O4 — CID 46819165

IUPAC[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)Nc2ccc(C(N)=O)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H25N3O4/c1-15-13-21(16(2)27(15)14-18-7-5-4-6-8-18)24(30)31-17(3)23(29)26-20-11-9-19(10-12-20)22(25)28/h4-13,17H,14H2,1-3H3,(H2,25,28)(H,26,29)
InChIKeyRDTFLHTUWBXTOE-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.44
Rot. Bonds7

About [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 46819165) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID46819165
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)Nc2ccc(C(N)=O)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H25N3O4/c1-15-13-21(16(2)27(15)14-18-7-5-4-6-8-18)24(30)31-17(3)23(29)26-20-11-9-19(10-12-20)22(25)28/h4-13,17H,14H2,1-3H3,(H2,25,28)(H,26,29)
InChIKeyRDTFLHTUWBXTOE-UHFFFAOYSA-N
XLogP3.44
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672321
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062600
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062553
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062563
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911939
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865529
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912211
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912216
1-benzyl-N-[4-(carbamoylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55528829
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912691

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 46819165) is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OC(C)C(=O)Nc2ccc(C(N)=O)cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is RDTFLHTUWBXTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-13-21(16(2)27(15)14-18-7-5-4-6-8-18)24(30)31-17(3)23(29)26-20-11-9-19(10-12-20)22(25)28/h4-13,17H,14H2,1-3H3,(H2,25,28)(H,26,29).
What are the key properties of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 46819165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).