N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide

C30H34Cl2N2O2S — CID 133207357

IUPACN-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C30H34Cl2N2O2S/c1-3-4-18-33-30(36)28(20-23-9-6-5-7-10-23)34(21-25-26(31)11-8-12-27(25)32)29(35)17-19-37-24-15-13-22(2)14-16-24/h5-16,28H,3-4,17-21H2,1-2H3,(H,33,36)
InChIKeyDVBAIJRWLYFBMX-UHFFFAOYSA-N
MW557.59 g/mol
LogP7.34
Rot. Bonds13

About N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide (PubChem CID 133207357) has the molecular formula C30H34Cl2N2O2S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
PubChem CID133207357
Molecular FormulaC30H34Cl2N2O2S
Molecular Weight557.59 g/mol
Exact Mass556.17
IUPAC NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C30H34Cl2N2O2S/c1-3-4-18-33-30(36)28(20-23-9-6-5-7-10-23)34(21-25-26(31)11-8-12-27(25)32)29(35)17-19-37-24-15-13-22(2)14-16-24/h5-16,28H,3-4,17-21H2,1-2H3,(H,33,36)
InChIKeyDVBAIJRWLYFBMX-UHFFFAOYSA-N
XLogP7.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 57.34
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-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132946122
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100598984
(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591867
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100606863
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207344
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100697892
2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133152410
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132729875
(2S)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689323
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258627
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100697862

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide (CID 133207357) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide?
The InChIKey is DVBAIJRWLYFBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O2S/c1-3-4-18-33-30(36)28(20-23-9-6-5-7-10-23)34(21-25-26(31)11-8-12-27(25)32)29(35)17-19-37-24-15-13-22(2)14-16-24/h5-16,28H,3-4,17-21H2,1-2H3,(H,33,36).
What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide has a molecular weight of 557.59 g/mol, XLogP of 7.34, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133207357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).