2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H37BrN2O2 — CID 133173494

IUPAC2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37BrN2O2/c1-26(2)24-37-35(40)33(22-27-12-6-3-7-13-27)38(25-28-18-20-31(36)21-19-28)34(39)23-32(29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,26,32-33H,22-25H2,1-2H3,(H,37,40)
InChIKeyGPJODTQLCPBBGB-UHFFFAOYSA-N
MW597.60 g/mol
LogP7.38
Rot. Bonds12

About 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173494) has the molecular formula C35H37BrN2O2 and a molecular weight of 597.60 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133173494
Molecular FormulaC35H37BrN2O2
Molecular Weight597.60 g/mol
Exact Mass596.20
IUPAC Name2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37BrN2O2/c1-26(2)24-37-35(40)33(22-27-12-6-3-7-13-27)38(25-28-18-20-31(36)21-19-28)34(39)23-32(29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,26,32-33H,22-25H2,1-2H3,(H,37,40)
InChIKeyGPJODTQLCPBBGB-UHFFFAOYSA-N
XLogP7.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740420
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173562
(2R)-2-[benzyl(propanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741850
2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132619952
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738658
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173472
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173302
N-benzyl-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741860
2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132986175
2-[3,3-diphenylpropanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132622470
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173248
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171923

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173494) is 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is GPJODTQLCPBBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrN2O2/c1-26(2)24-37-35(40)33(22-27-12-6-3-7-13-27)38(25-28-18-20-31(36)21-19-28)34(39)23-32(29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,26,32-33H,22-25H2,1-2H3,(H,37,40).
What are the key properties of 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 597.60 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).