N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide

C25H28Cl4N2O2S — CID 132628981

IUPACN-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl4N2O2S/c1-2-23(25(33)30-19-5-3-4-6-19)31(13-17-8-9-18(26)12-21(17)28)24(32)15-34-14-16-7-10-20(27)22(29)11-16/h7-12,19,23H,2-6,13-15H2,1H3,(H,30,33)
InChIKeyVSBCHXYGMVXINT-UHFFFAOYSA-N
MW562.39 g/mol
LogP7.40
Rot. Bonds10

About N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 132628981) has the molecular formula C25H28Cl4N2O2S and a molecular weight of 562.39 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID132628981
Molecular FormulaC25H28Cl4N2O2S
Molecular Weight562.39 g/mol
Exact Mass560.06
IUPAC NameN-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl4N2O2S/c1-2-23(25(33)30-19-5-3-4-6-19)31(13-17-8-9-18(26)12-21(17)28)24(32)15-34-14-16-7-10-20(27)22(29)11-16/h7-12,19,23H,2-6,13-15H2,1H3,(H,30,33)
InChIKeyVSBCHXYGMVXINT-UHFFFAOYSA-N
XLogP7.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.39
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569619
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648728
(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100535102
2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132738517
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569964
N-cyclopentyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132622574
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100576173
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100581861
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132621257
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132622581
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528709
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133250927

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 132628981) is N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is VSBCHXYGMVXINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl4N2O2S/c1-2-23(25(33)30-19-5-3-4-6-19)31(13-17-8-9-18(26)12-21(17)28)24(32)15-34-14-16-7-10-20(27)22(29)11-16/h7-12,19,23H,2-6,13-15H2,1H3,(H,30,33).
What are the key properties of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide?
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 562.39 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 132628981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).