2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C30H35BrN2O2 — CID 133259285

IUPAC2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C30H35BrN2O2/c1-5-23(4)32-30(35)28(18-24-9-7-6-8-10-24)33(20-25-11-13-27(31)14-12-25)29(34)19-26-16-21(2)15-22(3)17-26/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35)
InChIKeyQEBGDGFGOMHGAJ-UHFFFAOYSA-N
MW535.53 g/mol
LogP6.16
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259285) has the molecular formula C30H35BrN2O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133259285
Molecular FormulaC30H35BrN2O2
Molecular Weight535.53 g/mol
Exact Mass534.19
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C30H35BrN2O2/c1-5-23(4)32-30(35)28(18-24-9-7-6-8-10-24)33(20-25-11-13-27(31)14-12-25)29(34)19-26-16-21(2)15-22(3)17-26/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35)
InChIKeyQEBGDGFGOMHGAJ-UHFFFAOYSA-N
XLogP6.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132620268
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622234
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259062
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110162
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259282
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133228347
2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259059
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108415
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233731
2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259209
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233826

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259285) is 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is QEBGDGFGOMHGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O2/c1-5-23(4)32-30(35)28(18-24-9-7-6-8-10-24)33(20-25-11-13-27(31)14-12-25)29(34)19-26-16-21(2)15-22(3)17-26/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 535.53 g/mol, XLogP of 6.16, 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-(3,5-dimethylphenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).