2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide

C29H33BrN2O2 — CID 133232432

IUPAC2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C29H33BrN2O2/c1-2-3-19-31-29(34)27(21-24-13-8-5-9-14-24)32(22-25-15-10-16-26(30)20-25)28(33)18-17-23-11-6-4-7-12-23/h4-16,20,27H,2-3,17-19,21-22H2,1H3,(H,31,34)
InChIKeyPADLYOWVSJXZLE-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.94
Rot. Bonds12

About 2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide (PubChem CID 133232432) has the molecular formula C29H33BrN2O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
PubChem CID133232432
Molecular FormulaC29H33BrN2O2
Molecular Weight521.50 g/mol
Exact Mass520.17
IUPAC Name2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C29H33BrN2O2/c1-2-3-19-31-29(34)27(21-24-13-8-5-9-14-24)32(22-25-15-10-16-26(30)20-25)28(33)18-17-23-11-6-4-7-12-23/h4-16,20,27H,2-3,17-19,21-22H2,1H3,(H,31,34)
InChIKeyPADLYOWVSJXZLE-UHFFFAOYSA-N
XLogP5.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557
2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206254
2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206255
2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide
CID 133206299
(2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670299
(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670313
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674
(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669796
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100678999
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671718
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671570

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide (CID 133232432) is 2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The InChIKey is PADLYOWVSJXZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O2/c1-2-3-19-31-29(34)27(21-24-13-8-5-9-14-24)32(22-25-15-10-16-26(30)20-25)28(33)18-17-23-11-6-4-7-12-23/h4-16,20,27H,2-3,17-19,21-22H2,1H3,(H,31,34).
What are the key properties of 2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide has a molecular weight of 521.50 g/mol, XLogP of 5.94, 12 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-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133232432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).