N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide

C23H26Cl4N2O2S — CID 132735261

IUPACN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H26Cl4N2O2S/c1-3-4-10-28-23(31)15(2)29(12-16-8-9-20(26)21(27)11-16)22(30)14-32-13-17-18(24)6-5-7-19(17)25/h5-9,11,15H,3-4,10,12-14H2,1-2H3,(H,28,31)
InChIKeyVNIQRUMHFZUBER-UHFFFAOYSA-N
MW536.35 g/mol
LogP6.87
Rot. Bonds11

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 132735261) has the molecular formula C23H26Cl4N2O2S and a molecular weight of 536.35 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID132735261
Molecular FormulaC23H26Cl4N2O2S
Molecular Weight536.35 g/mol
Exact Mass534.05
IUPAC NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H26Cl4N2O2S/c1-3-4-10-28-23(31)15(2)29(12-16-8-9-20(26)21(27)11-16)22(30)14-32-13-17-18(24)6-5-7-19(17)25/h5-9,11,15H,3-4,10,12-14H2,1-2H3,(H,28,31)
InChIKeyVNIQRUMHFZUBER-UHFFFAOYSA-N
XLogP6.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.35
LogP ≤ 56.87
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-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735262
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133258031
2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152092
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100689402
2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132683389
(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100578579
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133150631
N-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132986665
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678068
(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100558419
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132737476
N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133262333

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (CID 132735261) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is VNIQRUMHFZUBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl4N2O2S/c1-3-4-10-28-23(31)15(2)29(12-16-8-9-20(26)21(27)11-16)22(30)14-32-13-17-18(24)6-5-7-19(17)25/h5-9,11,15H,3-4,10,12-14H2,1-2H3,(H,28,31).
What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 536.35 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 132735261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).