(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide

C22H25Cl3N2O2 — CID 100570768

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl3N2O2/c1-3-12-26-22(29)20(4-2)27(14-15-8-5-6-9-17(15)23)21(28)13-16-18(24)10-7-11-19(16)25/h5-11,20H,3-4,12-14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyOIBQJGVEMUULGN-FQEVSTJZSA-N
MW455.81 g/mol
LogP5.52
Rot. Bonds9

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

(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide (PubChem CID 100570768) has the molecular formula C22H25Cl3N2O2 and a molecular weight of 455.81 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide
PubChem CID100570768
Molecular FormulaC22H25Cl3N2O2
Molecular Weight455.81 g/mol
Exact Mass454.10
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl3N2O2/c1-3-12-26-22(29)20(4-2)27(14-15-8-5-6-9-17(15)23)21(28)13-16-18(24)10-7-11-19(16)25/h5-11,20H,3-4,12-14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyOIBQJGVEMUULGN-FQEVSTJZSA-N
XLogP5.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.81
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603825
(2S)-2-[(2-chlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100570597
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132678497
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603912
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549818
(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576993
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propylbutanamide
CID 132671797
2-[[2-(2,6-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132666501
(2S)-2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603856
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
CID 100604004
(2R)-2-[(2-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylbutanamide
CID 100563913
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-propylbutanamide
CID 100603806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide (CID 100570768) is (2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide?
The InChIKey is OIBQJGVEMUULGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25Cl3N2O2/c1-3-12-26-22(29)20(4-2)27(14-15-8-5-6-9-17(15)23)21(28)13-16-18(24)10-7-11-19(16)25/h5-11,20H,3-4,12-14H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide has a molecular weight of 455.81 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100570768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).