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

C33H39BrN2O3 — CID 133249490

IUPAC2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccccc1OCC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C33H39BrN2O3/c1-33(2,3)28-18-9-10-19-30(28)39-23-31(37)36(22-25-14-11-15-26(34)20-25)29(21-24-12-5-4-6-13-24)32(38)35-27-16-7-8-17-27/h4-6,9-15,18-20,27,29H,7-8,16-17,21-23H2,1-3H3,(H,35,38)
InChIKeyYNFDUVOOAFSGEW-UHFFFAOYSA-N
MW591.59 g/mol
LogP6.82
Rot. Bonds10

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

2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249490) has the molecular formula C33H39BrN2O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133249490
Molecular FormulaC33H39BrN2O3
Molecular Weight591.59 g/mol
Exact Mass590.21
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccccc1OCC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C33H39BrN2O3/c1-33(2,3)28-18-9-10-19-30(28)39-23-31(37)36(22-25-14-11-15-26(34)20-25)29(21-24-12-5-4-6-13-24)32(38)35-27-16-7-8-17-27/h4-6,9-15,18-20,27,29H,7-8,16-17,21-23H2,1-3H3,(H,35,38)
InChIKeyYNFDUVOOAFSGEW-UHFFFAOYSA-N
XLogP6.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632283
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575908
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248157
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413
2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253044
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249398
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249421
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518660
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100528386
2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132614690

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249490) is 2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CC(C)(C)c1ccccc1OCC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC1CCCC1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is YNFDUVOOAFSGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN2O3/c1-33(2,3)28-18-9-10-19-30(28)39-23-31(37)36(22-25-14-11-15-26(34)20-25)29(21-24-12-5-4-6-13-24)32(38)35-27-16-7-8-17-27/h4-6,9-15,18-20,27,29H,7-8,16-17,21-23H2,1-3H3,(H,35,38).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 591.59 g/mol, XLogP of 6.82, 10 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-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).