(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide

C22H25Cl3N2O2 — CID 100587926

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O2/c1-4-14(2)26-22(29)15(3)27(13-17-7-10-19(24)20(25)11-17)21(28)12-16-5-8-18(23)9-6-16/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,29)/t14-,15-/m0/s1
InChIKeyJGRYTHZJTXIAAA-GJZGRUSLSA-N
MW455.81 g/mol
LogP5.52
Rot. Bonds8

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide (PubChem CID 100587926) has the molecular formula C22H25Cl3N2O2 and a molecular weight of 455.81 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
PubChem CID100587926
Molecular FormulaC22H25Cl3N2O2
Molecular Weight455.81 g/mol
Exact Mass454.10
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O2/c1-4-14(2)26-22(29)15(3)27(13-17-7-10-19(24)20(25)11-17)21(28)12-16-5-8-18(23)9-6-16/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,29)/t14-,15-/m0/s1
InChIKeyJGRYTHZJTXIAAA-GJZGRUSLSA-N
XLogP5.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.81
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide 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

N-butan-2-yl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132986279
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 100589574
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 100589582
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100588515
2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226734
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100590975
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100580244
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520058
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 100590790
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100558894
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572113
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563938

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide (CID 100587926) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is JGRYTHZJTXIAAA-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H25Cl3N2O2/c1-4-14(2)26-22(29)15(3)27(13-17-7-10-19(24)20(25)11-17)21(28)12-16-5-8-18(23)9-6-16/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,29)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 455.81 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100587926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).