2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C32H39BrN2O3 — CID 133173142

IUPAC2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H39BrN2O3/c1-23(2)20-34-31(37)29(19-24-10-7-6-8-11-24)35(21-25-12-9-13-27(33)18-25)30(36)22-38-28-16-14-26(15-17-28)32(3,4)5/h6-18,23,29H,19-22H2,1-5H3,(H,34,37)
InChIKeyDLZYFDWXHFLEEB-UHFFFAOYSA-N
MW579.58 g/mol
LogP6.54
Rot. Bonds11

About 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173142) has the molecular formula C32H39BrN2O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133173142
Molecular FormulaC32H39BrN2O3
Molecular Weight579.58 g/mol
Exact Mass578.21
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H39BrN2O3/c1-23(2)20-34-31(37)29(19-24-10-7-6-8-11-24)35(21-25-12-9-13-27(33)18-25)30(36)22-38-28-16-14-26(15-17-28)32(3,4)5/h6-18,23,29H,19-22H2,1-5H3,(H,34,37)
InChIKeyDLZYFDWXHFLEEB-UHFFFAOYSA-N
XLogP6.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740420
2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225504
(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745833
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132615726
2-[(3-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132624754
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527224
2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132620745
2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173119
2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195357
2-[[2-(4-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233159
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636878
N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227652

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173142) is 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is DLZYFDWXHFLEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN2O3/c1-23(2)20-34-31(37)29(19-24-10-7-6-8-11-24)35(21-25-12-9-13-27(33)18-25)30(36)22-38-28-16-14-26(15-17-28)32(3,4)5/h6-18,23,29H,19-22H2,1-5H3,(H,34,37).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 579.58 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).