3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid

C20H25F3N4O6 — CID 151324980

IUPAC3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid
SMILESCC(NC(=O)c1ccc(N)c(C(F)(F)F)c1)C(=O)N1CCCC1C(=O)NC(CO)CC(=O)O
InChIInChI=1S/C20H25F3N4O6/c1-10(25-17(31)11-4-5-14(24)13(7-11)20(21,22)23)19(33)27-6-2-3-15(27)18(32)26-12(9-28)8-16(29)30/h4-5,7,10,12,15,28H,2-3,6,8-9,24H2,1H3,(H,25,31)(H,26,32)(H,29,30)
InChIKeyOHFXNATZECTMNI-UHFFFAOYSA-N
MW474.44 g/mol
LogP0.35
Rot. Bonds8

About 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid

3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid (PubChem CID 151324980) has the molecular formula C20H25F3N4O6 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid
PubChem CID151324980
Molecular FormulaC20H25F3N4O6
Molecular Weight474.44 g/mol
Exact Mass474.17
IUPAC Name3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid
SMILESCC(NC(=O)c1ccc(N)c(C(F)(F)F)c1)C(=O)N1CCCC1C(=O)NC(CO)CC(=O)O
InChIInChI=1S/C20H25F3N4O6/c1-10(25-17(31)11-4-5-14(24)13(7-11)20(21,22)23)19(33)27-6-2-3-15(27)18(32)26-12(9-28)8-16(29)30/h4-5,7,10,12,15,28H,2-3,6,8-9,24H2,1H3,(H,25,31)(H,26,32)(H,29,30)
InChIKeyOHFXNATZECTMNI-UHFFFAOYSA-N
XLogP0.35
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043883
4-amino-3-ethyl-N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 142098430
2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid
CID 138583888
3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977631
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
(2S)-1-[(2S)-2-benzamidopropanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54309979
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 147083287
3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977577
3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(propanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001725
(2S)-1-[(2S)-2-benzamidopropanoyl]pyrrolidine-2-carboxamide
CID 169260137
3-[[1-[2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623658

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid (CID 151324980) is 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid is CC(NC(=O)c1ccc(N)c(C(F)(F)F)c1)C(=O)N1CCCC1C(=O)NC(CO)CC(=O)O.
What is the InChIKey of 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid?
The InChIKey is OHFXNATZECTMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O6/c1-10(25-17(31)11-4-5-14(24)13(7-11)20(21,22)23)19(33)27-6-2-3-15(27)18(32)26-12(9-28)8-16(29)30/h4-5,7,10,12,15,28H,2-3,6,8-9,24H2,1H3,(H,25,31)(H,26,32)(H,29,30).
What are the key properties of 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid?
3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid has a molecular weight of 474.44 g/mol, XLogP of 0.35, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 151324980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).