(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

C29H33BrN2O3 — CID 100670203

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C29H33BrN2O3/c1-3-4-17-31-29(34)27(19-22-9-6-5-7-10-22)32(21-24-11-8-12-25(30)18-24)28(33)20-23-13-15-26(35-2)16-14-23/h5-16,18,27H,3-4,17,19-21H2,1-2H3,(H,31,34)/t27-/m1/s1
InChIKeyZFMONHYMRSMWMG-HHHXNRCGSA-N
MW537.50 g/mol
LogP5.56
Rot. Bonds12

About (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100670203) has the molecular formula C29H33BrN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100670203
Molecular FormulaC29H33BrN2O3
Molecular Weight537.50 g/mol
Exact Mass536.17
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C29H33BrN2O3/c1-3-4-17-31-29(34)27(19-22-9-6-5-7-10-22)32(21-24-11-8-12-25(30)18-24)28(33)20-23-13-15-26(35-2)16-14-23/h5-16,18,27H,3-4,17,19-21H2,1-2H3,(H,31,34)/t27-/m1/s1
InChIKeyZFMONHYMRSMWMG-HHHXNRCGSA-N
XLogP5.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712142
N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
CID 133232014
2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide
CID 133206299
(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671631
2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253067
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671718
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671570
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
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 133200886
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133206922
(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670313

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100670203) is (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is ZFMONHYMRSMWMG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33BrN2O3/c1-3-4-17-31-29(34)27(19-22-9-6-5-7-10-22)32(21-24-11-8-12-25(30)18-24)28(33)20-23-13-15-26(35-2)16-14-23/h5-16,18,27H,3-4,17,19-21H2,1-2H3,(H,31,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 537.50 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100670203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).