2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide

C30H35BrN2O2 — CID 133192977

IUPAC2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C30H35BrN2O2/c1-22-13-15-23(16-14-22)17-18-28(34)33(21-25-11-8-12-26(31)19-25)27(29(35)32-30(2,3)4)20-24-9-6-5-7-10-24/h5-16,19,27H,17-18,20-21H2,1-4H3,(H,32,35)
InChIKeyHHXDXINQMDFEFS-UHFFFAOYSA-N
MW535.53 g/mol
LogP6.24
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133192977) has the molecular formula C30H35BrN2O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133192977
Molecular FormulaC30H35BrN2O2
Molecular Weight535.53 g/mol
Exact Mass534.19
IUPAC Name2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C30H35BrN2O2/c1-22-13-15-23(16-14-22)17-18-28(34)33(21-25-11-8-12-26(31)19-25)27(29(35)32-30(2,3)4)20-24-9-6-5-7-10-24/h5-16,19,27H,17-18,20-21H2,1-4H3,(H,32,35)
InChIKeyHHXDXINQMDFEFS-UHFFFAOYSA-N
XLogP6.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100521035
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193070
N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133147360
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133194078
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192836
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 133147617
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432
(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125093572
2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206254
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133193056
2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233061

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133192977) is 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is HHXDXINQMDFEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O2/c1-22-13-15-23(16-14-22)17-18-28(34)33(21-25-11-8-12-26(31)19-25)27(29(35)32-30(2,3)4)20-24-9-6-5-7-10-24/h5-16,19,27H,17-18,20-21H2,1-4H3,(H,32,35).
What are the key properties of 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 535.53 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133192977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).