2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C28H30BrClN2O2 — CID 133173562

IUPAC2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C28H30BrClN2O2/c1-20(2)18-31-28(34)26(16-21-7-4-3-5-8-21)32(19-22-11-13-24(29)14-12-22)27(33)17-23-9-6-10-25(30)15-23/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)
InChIKeyAQEKNWQGDMAUQE-UHFFFAOYSA-N
MW541.92 g/mol
LogP6.06
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173562) has the molecular formula C28H30BrClN2O2 and a molecular weight of 541.92 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133173562
Molecular FormulaC28H30BrClN2O2
Molecular Weight541.92 g/mol
Exact Mass540.12
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C28H30BrClN2O2/c1-20(2)18-31-28(34)26(16-21-7-4-3-5-8-21)32(19-22-11-13-24(29)14-12-22)27(33)17-23-9-6-10-25(30)15-23/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)
InChIKeyAQEKNWQGDMAUQE-UHFFFAOYSA-N
XLogP6.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621239
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171775
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172122
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171878
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585298
2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172208
N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133171867
2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173494
2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615049
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100708556
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171831
2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257938

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173562) is 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is AQEKNWQGDMAUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrClN2O2/c1-20(2)18-31-28(34)26(16-21-7-4-3-5-8-21)32(19-22-11-13-24(29)14-12-22)27(33)17-23-9-6-10-25(30)15-23/h3-15,20,26H,16-19H2,1-2H3,(H,31,34).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 541.92 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).