N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide

C29H32Cl2N2O2S — CID 133193191

IUPACN-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H32Cl2N2O2S/c1-20-10-14-24(15-11-20)36-19-27(34)33(18-22-12-13-23(30)17-25(22)31)26(28(35)32-29(2,3)4)16-21-8-6-5-7-9-21/h5-15,17,26H,16,18-19H2,1-4H3,(H,32,35)
InChIKeyAFWVZCKWHXNTEM-UHFFFAOYSA-N
MW543.56 g/mol
LogP6.95
Rot. Bonds9

About N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide (PubChem CID 133193191) has the molecular formula C29H32Cl2N2O2S and a molecular weight of 543.56 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
PubChem CID133193191
Molecular FormulaC29H32Cl2N2O2S
Molecular Weight543.56 g/mol
Exact Mass542.16
IUPAC NameN-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H32Cl2N2O2S/c1-20-10-14-24(15-11-20)36-19-27(34)33(18-22-12-13-23(30)17-25(22)31)26(28(35)32-29(2,3)4)16-21-8-6-5-7-9-21/h5-15,17,26H,16,18-19H2,1-4H3,(H,32,35)
InChIKeyAFWVZCKWHXNTEM-UHFFFAOYSA-N
XLogP6.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 133147750
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133193195
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133193485
2-[(2,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-ethyl-3-phenylpropanamide
CID 132619564
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253472
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125098584
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193257
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100528825
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700604
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193432
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125103201
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621402

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide (CID 133193191) is N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide is Cc1ccc(SCC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The InChIKey is AFWVZCKWHXNTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2S/c1-20-10-14-24(15-11-20)36-19-27(34)33(18-22-12-13-23(30)17-25(22)31)26(28(35)32-29(2,3)4)16-21-8-6-5-7-9-21/h5-15,17,26H,16,18-19H2,1-4H3,(H,32,35).
What are the key properties of N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide has a molecular weight of 543.56 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).