(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide

C26H35BrN2O3 — CID 100578702

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C26H35BrN2O3/c1-6-7-16-28-25(31)19(2)29(17-20-12-14-21(27)15-13-20)24(30)18-32-23-11-9-8-10-22(23)26(3,4)5/h8-15,19H,6-7,16-18H2,1-5H3,(H,28,31)/t19-/m1/s1
InChIKeyCSPWCALZGDYNRQ-LJQANCHMSA-N
MW503.48 g/mol
LogP5.46
Rot. Bonds10

About (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide (PubChem CID 100578702) has the molecular formula C26H35BrN2O3 and a molecular weight of 503.48 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide
PubChem CID100578702
Molecular FormulaC26H35BrN2O3
Molecular Weight503.48 g/mol
Exact Mass502.18
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C26H35BrN2O3/c1-6-7-16-28-25(31)19(2)29(17-20-12-14-21(27)15-13-20)24(30)18-32-23-11-9-8-10-22(23)26(3,4)5/h8-15,19H,6-7,16-18H2,1-5H3,(H,28,31)/t19-/m1/s1
InChIKeyCSPWCALZGDYNRQ-LJQANCHMSA-N
XLogP5.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 55.46
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

N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132713693
2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132614233
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132673326
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132718138
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132667931
(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528494
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132714720
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-butylpropanamide
CID 132703567
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132629898
2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132614229
N-butyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132710933
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132718159

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide (CID 100578702) is (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide?
The InChIKey is CSPWCALZGDYNRQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35BrN2O3/c1-6-7-16-28-25(31)19(2)29(17-20-12-14-21(27)15-13-20)24(30)18-32-23-11-9-8-10-22(23)26(3,4)5/h8-15,19H,6-7,16-18H2,1-5H3,(H,28,31)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide has a molecular weight of 503.48 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100578702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).