2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H37BrN2O2 — CID 133249785

IUPAC2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C32H37BrN2O2/c1-2-24-12-14-25(15-13-24)18-21-31(36)35(23-27-16-19-28(33)20-17-27)30(22-26-8-4-3-5-9-26)32(37)34-29-10-6-7-11-29/h3-5,8-9,12-17,19-20,29-30H,2,6-7,10-11,18,21-23H2,1H3,(H,34,37)
InChIKeySQIPWANTENAJGA-UHFFFAOYSA-N
MW561.56 g/mol
LogP6.64
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249785) has the molecular formula C32H37BrN2O2 and a molecular weight of 561.56 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133249785
Molecular FormulaC32H37BrN2O2
Molecular Weight561.56 g/mol
Exact Mass560.20
IUPAC Name2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C32H37BrN2O2/c1-2-24-12-14-25(15-13-24)18-21-31(36)35(23-27-16-19-28(33)20-17-27)30(22-26-8-4-3-5-9-26)32(37)34-29-10-6-7-11-29/h3-5,8-9,12-17,19-20,29-30H,2,6-7,10-11,18,21-23H2,1H3,(H,34,37)
InChIKeySQIPWANTENAJGA-UHFFFAOYSA-N
XLogP6.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[benzyl(3-phenylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571887
(2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527341
2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263599
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100678999
2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253395
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133212553
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133249689
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253402
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100588604
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249785) is 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is SQIPWANTENAJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN2O2/c1-2-24-12-14-25(15-13-24)18-21-31(36)35(23-27-16-19-28(33)20-17-27)30(22-26-8-4-3-5-9-26)32(37)34-29-10-6-7-11-29/h3-5,8-9,12-17,19-20,29-30H,2,6-7,10-11,18,21-23H2,1H3,(H,34,37).
What are the key properties of 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 561.56 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).