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

C23H28Cl2N2O2S — CID 132721746

IUPACN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-16(22(29)26-23(2,3)4)27(15-17-10-11-19(24)20(25)14-17)21(28)12-13-30-18-8-6-5-7-9-18/h5-11,14,16H,12-13,15H2,1-4H3,(H,26,29)
InChIKeyPXHBFPIORCKBRD-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.81
Rot. Bonds8

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

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide (PubChem CID 132721746) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
PubChem CID132721746
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-16(22(29)26-23(2,3)4)27(15-17-10-11-19(24)20(25)14-17)21(28)12-13-30-18-8-6-5-7-9-18/h5-11,14,16H,12-13,15H2,1-4H3,(H,26,29)
InChIKeyPXHBFPIORCKBRD-UHFFFAOYSA-N
XLogP5.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132725554
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132725430
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100726543
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132720364
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132619577
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide
CID 133255883
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 100584193
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133146083
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227660
N-tert-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132712885
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132671839
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 100559319

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide (CID 132721746) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide?
The InChIKey is PXHBFPIORCKBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2S/c1-16(22(29)26-23(2,3)4)27(15-17-10-11-19(24)20(25)14-17)21(28)12-13-30-18-8-6-5-7-9-18/h5-11,14,16H,12-13,15H2,1-4H3,(H,26,29).
What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide?
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide has a molecular weight of 467.46 g/mol, XLogP of 5.81, 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-phenylsulfanylpropanoyl)amino]propanamide is sourced from PubChem (CID 132721746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).