2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide

C20H20Cl3N3O3 — CID 143988185

IUPAC2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide
SMILESNC(CC=O)C(=O)NC(CCc1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3N3O3/c21-13-10-15(23)18(11-14(13)22)26-20(29)17(25-19(28)16(24)8-9-27)7-6-12-4-2-1-3-5-12/h1-5,9-11,16-17H,6-8,24H2,(H,25,28)(H,26,29)
InChIKeyHJWGCCMNAFGTTB-UHFFFAOYSA-N
MW456.76 g/mol
LogP3.62
Rot. Bonds9

About 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide

2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide (PubChem CID 143988185) has the molecular formula C20H20Cl3N3O3 and a molecular weight of 456.76 g/mol. Its IUPAC name is 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide.

Molecular Properties

Compound Name2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide
PubChem CID143988185
Molecular FormulaC20H20Cl3N3O3
Molecular Weight456.76 g/mol
Exact Mass455.06
IUPAC Name2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide
SMILESNC(CC=O)C(=O)NC(CCc1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3N3O3/c21-13-10-15(23)18(11-14(13)22)26-20(29)17(25-19(28)16(24)8-9-27)7-6-12-4-2-1-3-5-12/h1-5,9-11,16-17H,6-8,24H2,(H,25,28)(H,26,29)
InChIKeyHJWGCCMNAFGTTB-UHFFFAOYSA-N
XLogP3.62
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.76
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide 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-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide
CID 74389112
N'-(2-aminoethyl)-N'-methylethane-1,2-diamine;2-[(2-amino-4-oxobutanoyl)amino]-N-(2-ethoxy-4-methylphenyl)-4-phenylbutanamide
CID 143988315
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
2-amino-N-(2-chlorophenyl)-4-phenylbutanamide
CID 114924914
2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-quinolin-3-ylbutanamide;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine
CID 143988178
3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 107020178
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-hydroxypropanoic acid
CID 104984630
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
[(3R)-1-oxo-5-phenylpentan-3-yl]carbamic acid
CID 89313681
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 25127201
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]-4-hydroxybutanoic acid
CID 107825099

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide?
The IUPAC name of 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide (CID 143988185) is 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide.
What is the SMILES notation for 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide?
The canonical SMILES for 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide is NC(CC=O)C(=O)NC(CCc1ccccc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide?
The InChIKey is HJWGCCMNAFGTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3O3/c21-13-10-15(23)18(11-14(13)22)26-20(29)17(25-19(28)16(24)8-9-27)7-6-12-4-2-1-3-5-12/h1-5,9-11,16-17H,6-8,24H2,(H,25,28)(H,26,29).
What are the key properties of 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide?
2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide has a molecular weight of 456.76 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide is sourced from PubChem (CID 143988185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).