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

C24H30Cl2N2O2S — CID 132677215

IUPAC2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-3-13-27-24(30)22(4-2)28(16-19-10-11-20(25)15-21(19)26)23(29)12-14-31-17-18-8-6-5-7-9-18/h5-11,15,22H,3-4,12-14,16-17H2,1-2H3,(H,27,30)
InChIKeyOUUSMQUVNLMHPX-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.95
Rot. Bonds12

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

2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132677215) has the molecular formula C24H30Cl2N2O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132677215
Molecular FormulaC24H30Cl2N2O2S
Molecular Weight481.49 g/mol
Exact Mass480.14
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-3-13-27-24(30)22(4-2)28(16-19-10-11-20(25)15-21(19)26)23(29)12-14-31-17-18-8-6-5-7-9-18/h5-11,15,22H,3-4,12-14,16-17H2,1-2H3,(H,27,30)
InChIKeyOUUSMQUVNLMHPX-UHFFFAOYSA-N
XLogP5.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.95
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

2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132676942
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132676944
(2S)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100723150
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548401
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132656059
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583952
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725389
(2R)-2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100543083
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100696482
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132946051

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 132677215) is 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is OUUSMQUVNLMHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2S/c1-3-13-27-24(30)22(4-2)28(16-19-10-11-20(25)15-21(19)26)23(29)12-14-31-17-18-8-6-5-7-9-18/h5-11,15,22H,3-4,12-14,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 481.49 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132677215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).