(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C23H28Cl2N2O2S — CID 100696482

IUPAC(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-16(2)26-23(29)17(3)27(14-19-9-10-20(24)13-21(19)25)22(28)11-12-30-15-18-7-5-4-6-8-18/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,26,29)/t17-/m1/s1
InChIKeyASHGDTFNWPOIIF-QGZVFWFLSA-N
MW467.46 g/mol
LogP5.56
Rot. Bonds10

About (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100696482) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100696482
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC Name(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-16(2)26-23(29)17(3)27(14-19-9-10-20(24)13-21(19)25)22(28)11-12-30-15-18-7-5-4-6-8-18/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,26,29)/t17-/m1/s1
InChIKeyASHGDTFNWPOIIF-QGZVFWFLSA-N
XLogP5.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725389
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132676944
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100576177
2-[(2,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propan-2-ylpropanamide
CID 132675284
(2S)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100723150
2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133255588
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132676942
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132662479
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132677215
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132684946
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100696706
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 100576679

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100696482) is (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is ASHGDTFNWPOIIF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2S/c1-16(2)26-23(29)17(3)27(14-19-9-10-20(24)13-21(19)25)22(28)11-12-30-15-18-7-5-4-6-8-18/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,26,29)/t17-/m1/s1.
What are the key properties of (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 467.46 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100696482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).