2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

C29H32Cl2N2O3S — CID 132628453

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C29H32Cl2N2O3S/c1-3-15-32-29(35)27(16-21-7-5-4-6-8-21)33(18-23-11-12-24(30)17-26(23)31)28(34)20-37-19-22-9-13-25(36-2)14-10-22/h4-14,17,27H,3,15-16,18-20H2,1-2H3,(H,32,35)
InChIKeyCSESWEPOERIXIW-UHFFFAOYSA-N
MW559.56 g/mol
LogP6.40
Rot. Bonds13

About 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132628453) has the molecular formula C29H32Cl2N2O3S and a molecular weight of 559.56 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132628453
Molecular FormulaC29H32Cl2N2O3S
Molecular Weight559.56 g/mol
Exact Mass558.15
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C29H32Cl2N2O3S/c1-3-15-32-29(35)27(16-21-7-5-4-6-8-21)33(18-23-11-12-24(30)17-26(23)31)28(34)20-37-19-22-9-13-25(36-2)14-10-22/h4-14,17,27H,3,15-16,18-20H2,1-2H3,(H,32,35)
InChIKeyCSESWEPOERIXIW-UHFFFAOYSA-N
XLogP6.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132623825
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132628094
2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255845
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623433
(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624983
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100688172
2-[(2-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623500
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132619218
2-[(3-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623510
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133206666
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100641235

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132628453) is 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is CSESWEPOERIXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O3S/c1-3-15-32-29(35)27(16-21-7-5-4-6-8-21)33(18-23-11-12-24(30)17-26(23)31)28(34)20-37-19-22-9-13-25(36-2)14-10-22/h4-14,17,27H,3,15-16,18-20H2,1-2H3,(H,32,35).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 559.56 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132628453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).