2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid

C16H19N5O4 — CID 134209989

IUPAC2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)N1CCCC1C(=O)NNc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C16H19N5O4/c1-10(15(23)24)18-16(25)21-8-2-3-13(21)14(22)20-19-12-6-4-11(9-17)5-7-12/h4-7,10,13,19H,2-3,8H2,1H3,(H,18,25)(H,20,22)(H,23,24)
InChIKeyDDRMOHRAUBUEKQ-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.65
Rot. Bonds5

About 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid

2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid (PubChem CID 134209989) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid
PubChem CID134209989
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)N1CCCC1C(=O)NNc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C16H19N5O4/c1-10(15(23)24)18-16(25)21-8-2-3-13(21)14(22)20-19-12-6-4-11(9-17)5-7-12/h4-7,10,13,19H,2-3,8H2,1H3,(H,18,25)(H,20,22)(H,23,24)
InChIKeyDDRMOHRAUBUEKQ-UHFFFAOYSA-N
XLogP0.65
TPSA134.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-carbamoylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61200145
3-[2-[(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
CID 138678552
[4-amino-3-[[2-[(4-fluoroanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]-4-oxobutan-2-yl] acetate
CID 134209963
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61199397
4-[2-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
CID 134210075
2-[(4-methylanilino)carbamoyl]pyrrolidine-1-carboxamide
CID 134211831
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
(2S)-2-[(2-methylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61207464
(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 57257451
ethyl 4-[2-[(2S)-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]hydrazinyl]benzoate
CID 134210056
N-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-1-carboxamide
CID 47254048

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid (CID 134209989) is 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid is CC(NC(=O)N1CCCC1C(=O)NNc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid?
The InChIKey is DDRMOHRAUBUEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-10(15(23)24)18-16(25)21-8-2-3-13(21)14(22)20-19-12-6-4-11(9-17)5-7-12/h4-7,10,13,19H,2-3,8H2,1H3,(H,18,25)(H,20,22)(H,23,24).
What are the key properties of 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid?
2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid has a molecular weight of 345.36 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyanoanilino)carbamoyl]pyrrolidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134209989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).