3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C20H25ClN4O6 — CID 22977577

IUPAC3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1cc(C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(C=O)CC(=O)O)cc(Cl)c1N
InChIInChI=1S/C20H25ClN4O6/c1-10-6-12(7-14(21)17(10)22)18(29)23-11(2)20(31)25-5-3-4-15(25)19(30)24-13(9-26)8-16(27)28/h6-7,9,11,13,15H,3-5,8,22H2,1-2H3,(H,23,29)(H,24,30)(H,27,28)
InChIKeyQTSQUBSTWOEZNS-UHFFFAOYSA-N
MW452.90 g/mol
LogP0.50
Rot. Bonds8

About 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22977577) has the molecular formula C20H25ClN4O6 and a molecular weight of 452.90 g/mol. Its IUPAC name is 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID22977577
Molecular FormulaC20H25ClN4O6
Molecular Weight452.90 g/mol
Exact Mass452.15
IUPAC Name3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1cc(C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(C=O)CC(=O)O)cc(Cl)c1N
InChIInChI=1S/C20H25ClN4O6/c1-10-6-12(7-14(21)17(10)22)18(29)23-11(2)20(31)25-5-3-4-15(25)19(30)24-13(9-26)8-16(27)28/h6-7,9,11,13,15H,3-5,8,22H2,1-2H3,(H,23,29)(H,24,30)(H,27,28)
InChIKeyQTSQUBSTWOEZNS-UHFFFAOYSA-N
XLogP0.50
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic 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

(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043754
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043739
3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(propanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001725
3-[[1-[2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623658
(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59696800
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206384
(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(4-hydroxy-1-oxopent-4-en-2-yl)pyrrolidine-2-carboxamide
CID 89001898
3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977631
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043789
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 22977577) is 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is Cc1cc(C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(C=O)CC(=O)O)cc(Cl)c1N.
What is the InChIKey of 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is QTSQUBSTWOEZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O6/c1-10-6-12(7-14(21)17(10)22)18(29)23-11(2)20(31)25-5-3-4-15(25)19(30)24-13(9-26)8-16(27)28/h6-7,9,11,13,15H,3-5,8,22H2,1-2H3,(H,23,29)(H,24,30)(H,27,28).
What are the key properties of 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 452.90 g/mol, XLogP of 0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22977577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).