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

C24H30Cl2N2O2S — CID 132725552

IUPACN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-16-6-8-18(9-7-16)14-31-15-22(29)28(17(2)23(30)27-24(3,4)5)13-19-10-11-20(25)21(26)12-19/h6-12,17H,13-15H2,1-5H3,(H,27,30)
InChIKeyCXIFMAIXIBKPLP-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.87
Rot. Bonds8

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

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 132725552) 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-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID132725552
Molecular FormulaC24H30Cl2N2O2S
Molecular Weight481.49 g/mol
Exact Mass480.14
IUPAC NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCc1ccc(CSCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-16-6-8-18(9-7-16)14-31-15-22(29)28(17(2)23(30)27-24(3,4)5)13-19-10-11-20(25)21(26)12-19/h6-12,17H,13-15H2,1-5H3,(H,27,30)
InChIKeyCXIFMAIXIBKPLP-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710663
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100698564
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132725554
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132725429
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132725448
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100703510
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710667
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735262
N-tert-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132712885
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide
CID 100698419
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100590336

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (CID 132725552) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is Cc1ccc(CSCC(=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-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is CXIFMAIXIBKPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2S/c1-16-6-8-18(9-7-16)14-31-15-22(29)28(17(2)23(30)27-24(3,4)5)13-19-10-11-20(25)21(26)12-19/h6-12,17H,13-15H2,1-5H3,(H,27,30).
What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 481.49 g/mol, XLogP of 5.87, 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-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 132725552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).