[4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate

C18H24FN5O5 — CID 134209963

IUPAC[4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate
SMILESCC(=O)OC(C)C(NC(=O)N1CCCC1C(=O)NNc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C18H24FN5O5/c1-10(29-11(2)25)15(16(20)26)21-18(28)24-9-3-4-14(24)17(27)23-22-13-7-5-12(19)6-8-13/h5-8,10,14-15,22H,3-4,9H2,1-2H3,(H2,20,26)(H,21,28)(H,23,27)
InChIKeyHKAPIFRHICNTNI-UHFFFAOYSA-N
MW409.42 g/mol
LogP0.25
Rot. Bonds7

About [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate

[4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate (PubChem CID 134209963) has the molecular formula C18H24FN5O5 and a molecular weight of 409.42 g/mol. Its IUPAC name is [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate
PubChem CID134209963
Molecular FormulaC18H24FN5O5
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Name[4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate
SMILESCC(=O)OC(C)C(NC(=O)N1CCCC1C(=O)NNc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C18H24FN5O5/c1-10(29-11(2)25)15(16(20)26)21-18(28)24-9-3-4-14(24)17(27)23-22-13-7-5-12(19)6-8-13/h5-8,10,14-15,22H,3-4,9H2,1-2H3,(H2,20,26)(H,21,28)(H,23,27)
InChIKeyHKAPIFRHICNTNI-UHFFFAOYSA-N
XLogP0.25
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 134209989
2-[(4-methylanilino)carbamoyl]pyrrolidine-1-carboxamide
CID 134211831
3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
CID 138678552
ethyl 4-[2-[(2S)-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]hydrazinyl]benzoate
CID 134210056
4-[2-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
CID 134210075
2-[(4-fluoro-2-methylanilino)carbamoyl]pyrrolidine-1-carboxamide
CID 134220723
(2R)-1-N-(4-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1445832
2-N-(4-fluorophenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814809
(2R)-1-(benzenesulfonyl)-N'-(4-fluorophenyl)pyrrolidine-2-carbohydrazide
CID 51935537
(2R)-2-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1445811
(2R)-1-N-(4-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468552
(2R)-2-N-(4-fluorophenyl)-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468879

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate?
The IUPAC name of [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate (CID 134209963) is [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate.
What is the SMILES notation for [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate?
The canonical SMILES for [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate is CC(=O)OC(C)C(NC(=O)N1CCCC1C(=O)NNc1ccc(F)cc1)C(N)=O.
What is the InChIKey of [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate?
The InChIKey is HKAPIFRHICNTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O5/c1-10(29-11(2)25)15(16(20)26)21-18(28)24-9-3-4-14(24)17(27)23-22-13-7-5-12(19)6-8-13/h5-8,10,14-15,22H,3-4,9H2,1-2H3,(H2,20,26)(H,21,28)(H,23,27).
What are the key properties of [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate?
[4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate has a molecular weight of 409.42 g/mol, XLogP of 0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 134209963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).