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

C24H30Cl2N2O2S — CID 132725554

IUPACN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
SMILESCc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-16-6-9-19(10-7-16)31-13-12-22(29)28(17(2)23(30)27-24(3,4)5)15-18-8-11-20(25)21(26)14-18/h6-11,14,17H,12-13,15H2,1-5H3,(H,27,30)
InChIKeyNYUPCFQKMFKMCF-UHFFFAOYSA-N
MW481.49 g/mol
LogP6.12
Rot. Bonds8

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

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide (PubChem CID 132725554) has the molecular formula C24H30Cl2N2O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
PubChem CID132725554
Molecular FormulaC24H30Cl2N2O2S
Molecular Weight481.49 g/mol
Exact Mass480.14
IUPAC NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
SMILESCc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-16-6-9-19(10-7-16)31-13-12-22(29)28(17(2)23(30)27-24(3,4)5)15-18-8-11-20(25)21(26)14-18/h6-11,14,17H,12-13,15H2,1-5H3,(H,27,30)
InChIKeyNYUPCFQKMFKMCF-UHFFFAOYSA-N
XLogP6.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 132721746
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132725552
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132720364
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide
CID 100698419
N-tert-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132712885
N-tert-butyl-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]propanamide
CID 132710653
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 132717843
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133146083
N-tert-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132712328
(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100702370
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125059206
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132743702

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide (CID 132725554) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide is Cc1ccc(SCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
The InChIKey is NYUPCFQKMFKMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2S/c1-16-6-9-19(10-7-16)31-13-12-22(29)28(17(2)23(30)27-24(3,4)5)15-18-8-11-20(25)21(26)14-18/h6-11,14,17H,12-13,15H2,1-5H3,(H,27,30).
What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide has a molecular weight of 481.49 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide is sourced from PubChem (CID 132725554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).