2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide

C25H32Cl2N2O2S — CID 132946051

IUPAC2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H32Cl2N2O2S/c1-3-5-14-28-25(31)23(4-2)29(17-20-11-12-21(26)22(27)16-20)24(30)13-15-32-18-19-9-7-6-8-10-19/h6-12,16,23H,3-5,13-15,17-18H2,1-2H3,(H,28,31)
InChIKeyVJRKMXCHDFUOHP-UHFFFAOYSA-N
MW495.52 g/mol
LogP6.34
Rot. Bonds13

About 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide

2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132946051) has the molecular formula C25H32Cl2N2O2S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
PubChem CID132946051
Molecular FormulaC25H32Cl2N2O2S
Molecular Weight495.52 g/mol
Exact Mass494.16
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H32Cl2N2O2S/c1-3-5-14-28-25(31)23(4-2)29(17-20-11-12-21(26)22(27)16-20)24(30)13-15-32-18-19-9-7-6-8-10-19/h6-12,16,23H,3-5,13-15,17-18H2,1-2H3,(H,28,31)
InChIKeyVJRKMXCHDFUOHP-UHFFFAOYSA-N
XLogP6.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 56.34
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

N-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132716707
(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580711
(2R)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100689071
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729873
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174171
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725398
2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133207001
(2S)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689323
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132671839
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132677215
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100695859

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide (CID 132946051) is 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is VJRKMXCHDFUOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2S/c1-3-5-14-28-25(31)23(4-2)29(17-20-11-12-21(26)22(27)16-20)24(30)13-15-32-18-19-9-7-6-8-10-19/h6-12,16,23H,3-5,13-15,17-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide?
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 495.52 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132946051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).