[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate

C23H29N5O7 — CID 89332189

IUPAC[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate
SMILES[H]/N=C(\c1c(C)c(C(=O)NCC)cn1C)N(C(=O)OCOC(=O)C(C)O)c1cc(C(N)=O)ccc1C
InChIInChI=1S/C23H29N5O7/c1-6-26-21(31)16-10-27(5)18(13(16)3)19(24)28(23(33)35-11-34-22(32)14(4)29)17-9-15(20(25)30)8-7-12(17)2/h7-10,14,24,29H,6,11H2,1-5H3,(H2,25,30)(H,26,31)/b24-19+
InChIKeyXLTZUMKFNXMMLU-LYBHJNIJSA-N
MW487.51 g/mol
LogP1.34
Rot. Bonds8

About [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate

[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate (PubChem CID 89332189) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 g/mol. Its IUPAC name is [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate.

Molecular Properties

Compound Name[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate
PubChem CID89332189
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate
SMILES[H]/N=C(\c1c(C)c(C(=O)NCC)cn1C)N(C(=O)OCOC(=O)C(C)O)c1cc(C(N)=O)ccc1C
InChIInChI=1S/C23H29N5O7/c1-6-26-21(31)16-10-27(5)18(13(16)3)19(24)28(23(33)35-11-34-22(32)14(4)29)17-9-15(20(25)30)8-7-12(17)2/h7-10,14,24,29H,6,11H2,1-5H3,(H2,25,30)(H,26,31)/b24-19+
InChIKeyXLTZUMKFNXMMLU-LYBHJNIJSA-N
XLogP1.34
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate
CID 89332168
[N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate
CID 89331939
(E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 136606851
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 89331999
[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate
CID 143537452
(E)-4-[[[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 159549924
[[5-[(E)-N'-(1-aminoethyl)-N-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxypropanoate
CID 143537442
[ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate
CID 89164654
[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606826
[[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate
CID 89162740
[cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate
CID 89162767
phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate
CID 70988492

Frequently Asked Questions

What is the IUPAC name of [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate?
The IUPAC name of [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate (CID 89332189) is [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate.
What is the SMILES notation for [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate?
The canonical SMILES for [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate is [H]/N=C(\c1c(C)c(C(=O)NCC)cn1C)N(C(=O)OCOC(=O)C(C)O)c1cc(C(N)=O)ccc1C.
What is the InChIKey of [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate?
The InChIKey is XLTZUMKFNXMMLU-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H29N5O7/c1-6-26-21(31)16-10-27(5)18(13(16)3)19(24)28(23(33)35-11-34-22(32)14(4)29)17-9-15(20(25)30)8-7-12(17)2/h7-10,14,24,29H,6,11H2,1-5H3,(H2,25,30)(H,26,31)/b24-19+.
What are the key properties of [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate?
[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate has a molecular weight of 487.51 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate is sourced from PubChem (CID 89332189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).