2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H33BrN2O2 — CID 133250912

IUPAC2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H33BrN2O2/c1-22-8-7-11-25(18-22)20-29(34)33(21-24-14-16-26(31)17-15-24)28(19-23-9-3-2-4-10-23)30(35)32-27-12-5-6-13-27/h2-4,7-11,14-18,27-28H,5-6,12-13,19-21H2,1H3,(H,32,35)
InChIKeyNUJQLJNCIFBPGF-UHFFFAOYSA-N
MW533.51 g/mol
LogP6.00
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133250912) has the molecular formula C30H33BrN2O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133250912
Molecular FormulaC30H33BrN2O2
Molecular Weight533.51 g/mol
Exact Mass532.17
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H33BrN2O2/c1-22-8-7-11-25(18-22)20-29(34)33(21-24-14-16-26(31)17-15-24)28(19-23-9-3-2-4-10-23)30(35)32-27-12-5-6-13-27/h2-4,7-11,14-18,27-28H,5-6,12-13,19-21H2,1H3,(H,32,35)
InChIKeyNUJQLJNCIFBPGF-UHFFFAOYSA-N
XLogP6.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[benzyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263660
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253402
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100581156
N-cyclopentyl-2-[[2-(3-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263995
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100513700
(2R)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585890
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632853
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589536
N-cyclopentyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264274
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100641019
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
N-cyclopentyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133264327

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133250912) is 2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cccc(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is NUJQLJNCIFBPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O2/c1-22-8-7-11-25(18-22)20-29(34)33(21-24-14-16-26(31)17-15-24)28(19-23-9-3-2-4-10-23)30(35)32-27-12-5-6-13-27/h2-4,7-11,14-18,27-28H,5-6,12-13,19-21H2,1H3,(H,32,35).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 533.51 g/mol, XLogP of 6.00, 9 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-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133250912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).