(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide

C24H30Cl2N2O2 — CID 100604004

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C24H30Cl2N2O2/c1-5-10-27-24(30)22(6-2)28(15-19-20(25)8-7-9-21(19)26)23(29)14-18-12-16(3)11-17(4)13-18/h7-9,11-13,22H,5-6,10,14-15H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyFJOKXPDGRUFHBE-QFIPXVFZSA-N
MW449.42 g/mol
LogP5.49
Rot. Bonds9

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide (PubChem CID 100604004) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
PubChem CID100604004
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C24H30Cl2N2O2/c1-5-10-27-24(30)22(6-2)28(15-19-20(25)8-7-9-21(19)26)23(29)14-18-12-16(3)11-17(4)13-18/h7-9,11-13,22H,5-6,10,14-15H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyFJOKXPDGRUFHBE-QFIPXVFZSA-N
XLogP5.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603856
(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556882
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603825
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-propylbutanamide
CID 100603806
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132678497
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100598811
(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100570768
2-[(2,6-dichlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-methylbutanamide
CID 132662983
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603912
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-propylbutanamide
CID 132671797
N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132712866
2-[[2-(4-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132661425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide (CID 100604004) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide?
The InChIKey is FJOKXPDGRUFHBE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-5-10-27-24(30)22(6-2)28(15-19-20(25)8-7-9-21(19)26)23(29)14-18-12-16(3)11-17(4)13-18/h7-9,11-13,22H,5-6,10,14-15H2,1-4H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide has a molecular weight of 449.42 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100604004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).