(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide

C24H30Cl2N2O2 — CID 100508823

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(CC)cc1
InChIInChI=1S/C24H30Cl2N2O2/c1-4-14-27-24(30)17(3)28(16-20-10-12-21(25)22(26)15-20)23(29)13-11-19-8-6-18(5-2)7-9-19/h6-10,12,15,17H,4-5,11,13-14,16H2,1-3H3,(H,27,30)/t17-/m0/s1
InChIKeyXILBAZSRDUQFBA-KRWDZBQOSA-N
MW449.42 g/mol
LogP5.43
Rot. Bonds10

About (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide (PubChem CID 100508823) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide
PubChem CID100508823
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(CC)cc1
InChIInChI=1S/C24H30Cl2N2O2/c1-4-14-27-24(30)17(3)28(16-20-10-12-21(25)22(26)15-20)23(29)13-11-19-8-6-18(5-2)7-9-19/h6-10,12,15,17H,4-5,11,13-14,16H2,1-3H3,(H,27,30)/t17-/m0/s1
InChIKeyXILBAZSRDUQFBA-KRWDZBQOSA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-ethylpropanamide
CID 132670472
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
CID 100589770
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
CID 100589757
2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide
CID 132674733
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
CID 132616163
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100509401
2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478
(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100702370
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylpropanamide
CID 132670462
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100509856
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507842
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide (CID 100508823) is (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(CC)cc1.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide?
The InChIKey is XILBAZSRDUQFBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-4-14-27-24(30)17(3)28(16-20-10-12-21(25)22(26)15-20)23(29)13-11-19-8-6-18(5-2)7-9-19/h6-10,12,15,17H,4-5,11,13-14,16H2,1-3H3,(H,27,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide?
(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide has a molecular weight of 449.42 g/mol, XLogP of 5.43, 10 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-[3-(4-ethylphenyl)propanoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100508823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).