(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide

C24H30Cl2N2O2 — CID 100595179

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C24H30Cl2N2O2/c1-5-11-27-24(30)22(6-2)28(15-18-9-10-20(25)21(26)13-18)23(29)14-19-12-16(3)7-8-17(19)4/h7-10,12-13,22H,5-6,11,14-15H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyXTPRZNIMLRZWLC-QFIPXVFZSA-N
MW449.42 g/mol
LogP5.49
Rot. Bonds9

About (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide (PubChem CID 100595179) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
PubChem CID100595179
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C24H30Cl2N2O2/c1-5-11-27-24(30)22(6-2)28(15-18-9-10-20(25)21(26)13-18)23(29)14-19-12-16(3)7-8-17(19)4/h7-10,12-13,22H,5-6,11,14-15H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyXTPRZNIMLRZWLC-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

2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
CID 132674747
2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 132670463
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylpropanamide
CID 132670462
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide
CID 132664753
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563627
(2R)-2-[(3,4-dichlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100596073
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132678497
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132670461
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592063
2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132670402
2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]butanamide
CID 100733331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide (CID 100595179) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1cc(C)ccc1C.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide?
The InChIKey is XTPRZNIMLRZWLC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-5-11-27-24(30)22(6-2)28(15-18-9-10-20(25)21(26)13-18)23(29)14-19-12-16(3)7-8-17(19)4/h7-10,12-13,22H,5-6,11,14-15H2,1-4H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-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-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100595179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).