(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

C23H27Cl3N2O2S — CID 100596686

IUPAC(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C23H27Cl3N2O2S/c1-3-12-27-23(30)21(4-2)28(13-18-19(25)6-5-7-20(18)26)22(29)15-31-14-16-8-10-17(24)11-9-16/h5-11,21H,3-4,12-15H2,1-2H3,(H,27,30)/t21-/m1/s1
InChIKeySTQWAZPSZKUOTJ-OAQYLSRUSA-N
MW501.91 g/mol
LogP6.21
Rot. Bonds11

About (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100596686) has the molecular formula C23H27Cl3N2O2S and a molecular weight of 501.91 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100596686
Molecular FormulaC23H27Cl3N2O2S
Molecular Weight501.91 g/mol
Exact Mass500.09
IUPAC Name(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C23H27Cl3N2O2S/c1-3-12-27-23(30)21(4-2)28(13-18-19(25)6-5-7-20(18)26)22(29)15-31-14-16-8-10-17(24)11-9-16/h5-11,21H,3-4,12-15H2,1-2H3,(H,27,30)/t21-/m1/s1
InChIKeySTQWAZPSZKUOTJ-OAQYLSRUSA-N
XLogP6.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596675
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100510261
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132729890
2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676978
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571339
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596535
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100575984
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207351
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725509
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100515140
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564301
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564312

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100596686) is (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is STQWAZPSZKUOTJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27Cl3N2O2S/c1-3-12-27-23(30)21(4-2)28(13-18-19(25)6-5-7-20(18)26)22(29)15-31-14-16-8-10-17(24)11-9-16/h5-11,21H,3-4,12-15H2,1-2H3,(H,27,30)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 501.91 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100596686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).