5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide

C33H39FN6O7 — CID 157316715

IUPAC5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)O)cc(C(=O)C(=O)NC(C)(C)C)n1C.[C-]#[N+]c1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n(C)c2C)ccc1F
InChIInChI=1S/C20H21FN4O3.C13H18N2O4/c1-11-13(18(27)23-12-7-8-14(21)15(9-12)22-5)10-16(25(11)6)17(26)19(28)24-20(2,3)4;1-7-8(12(18)19)6-9(15(7)5)10(16)11(17)14-13(2,3)4/h7-10H,1-4,6H3,(H,23,27)(H,24,28);6H,1-5H3,(H,14,17)(H,18,19)
InChIKeyBDRHYNZBTMCUJG-UHFFFAOYSA-N
MW650.71 g/mol
LogP4.50
Rot. Bonds7

About 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide

5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 157316715) has the molecular formula C33H39FN6O7 and a molecular weight of 650.71 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide
PubChem CID157316715
Molecular FormulaC33H39FN6O7
Molecular Weight650.71 g/mol
Exact Mass650.29
IUPAC Name5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)O)cc(C(=O)C(=O)NC(C)(C)C)n1C.[C-]#[N+]c1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n(C)c2C)ccc1F
InChIInChI=1S/C20H21FN4O3.C13H18N2O4/c1-11-13(18(27)23-12-7-8-14(21)15(9-12)22-5)10-16(25(11)6)17(26)19(28)24-20(2,3)4;1-7-8(12(18)19)6-9(15(7)5)10(16)11(17)14-13(2,3)4/h7-10H,1-4,6H3,(H,23,27)(H,24,28);6H,1-5H3,(H,14,17)(H,18,19)
InChIKeyBDRHYNZBTMCUJG-UHFFFAOYSA-N
XLogP4.50
TPSA172.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.71
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide (CID 157316715) is 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide is Cc1c(C(=O)O)cc(C(=O)C(=O)NC(C)(C)C)n1C.[C-]#[N+]c1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n(C)c2C)ccc1F.
What is the InChIKey of 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is BDRHYNZBTMCUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3.C13H18N2O4/c1-11-13(18(27)23-12-7-8-14(21)15(9-12)22-5)10-16(25(11)6)17(26)19(28)24-20(2,3)4;1-7-8(12(18)19)6-9(15(7)5)10(16)11(17)14-13(2,3)4/h7-10H,1-4,6H3,(H,23,27)(H,24,28);6H,1-5H3,(H,14,17)(H,18,19).
What are the key properties of 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide?
5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 650.71 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-isocyanophenyl)-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 157316715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).