4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid

C27H31N7O9 — CID 89332039

IUPAC4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
SMILESCCN(C(=O)OCOC(=O)CCC(=O)O)C(=O)c1cn(NC)c(/C(N)=N/c2cc(C(=O)Nc3ccon3)ccc2C)c1C
InChIInChI=1S/C27H31N7O9/c1-5-33(27(40)42-14-41-22(37)9-8-21(35)36)26(39)18-13-34(29-4)23(16(18)3)24(28)30-19-12-17(7-6-15(19)2)25(38)31-20-10-11-43-32-20/h6-7,10-13,29H,5,8-9,14H2,1-4H3,(H2,28,30)(H,35,36)(H,31,32,38)
InChIKeyFMFIQLQOFMVXLW-UHFFFAOYSA-N
MW597.59 g/mol
LogP2.52
Rot. Bonds12

About 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid

4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid (PubChem CID 89332039) has the molecular formula C27H31N7O9 and a molecular weight of 597.59 g/mol. Its IUPAC name is 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
PubChem CID89332039
Molecular FormulaC27H31N7O9
Molecular Weight597.59 g/mol
Exact Mass597.22
IUPAC Name4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
SMILESCCN(C(=O)OCOC(=O)CCC(=O)O)C(=O)c1cn(NC)c(/C(N)=N/c2cc(C(=O)Nc3ccon3)ccc2C)c1C
InChIInChI=1S/C27H31N7O9/c1-5-33(27(40)42-14-41-22(37)9-8-21(35)36)26(39)18-13-34(29-4)23(16(18)3)24(28)30-19-12-17(7-6-15(19)2)25(38)31-20-10-11-43-32-20/h6-7,10-13,29H,5,8-9,14H2,1-4H3,(H2,28,30)(H,35,36)(H,31,32,38)
InChIKeyFMFIQLQOFMVXLW-UHFFFAOYSA-N
XLogP2.52
TPSA220.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 136606975
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 136606879
[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate
CID 89176242
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 89331999
[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-formamidopropanoate
CID 89164717
phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate
CID 143537321
(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 136606985
(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
4-amino-3-methyl-N-(1,2-oxazol-3-yl)benzamide
CID 62903600
ethyl-[4-methyl-5-[N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]carbamic acid
CID 136606938
[cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate
CID 89331847
4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
CID 89173661

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid (CID 89332039) is 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid is CCN(C(=O)OCOC(=O)CCC(=O)O)C(=O)c1cn(NC)c(/C(N)=N/c2cc(C(=O)Nc3ccon3)ccc2C)c1C.
What is the InChIKey of 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
The InChIKey is FMFIQLQOFMVXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O9/c1-5-33(27(40)42-14-41-22(37)9-8-21(35)36)26(39)18-13-34(29-4)23(16(18)3)24(28)30-19-12-17(7-6-15(19)2)25(38)31-20-10-11-43-32-20/h6-7,10-13,29H,5,8-9,14H2,1-4H3,(H2,28,30)(H,35,36)(H,31,32,38).
What are the key properties of 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid has a molecular weight of 597.59 g/mol, XLogP of 2.52, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 89332039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).