(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

C26H34Br2N2O3 — CID 100570443

IUPAC(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C26H34Br2N2O3/c1-6-7-13-29-25(32)18(2)30(16-19-9-8-10-21(27)14-19)24(31)17-33-23-12-11-20(15-22(23)28)26(3,4)5/h8-12,14-15,18H,6-7,13,16-17H2,1-5H3,(H,29,32)/t18-/m1/s1
InChIKeyMNRFNIDQDIQSTE-GOSISDBHSA-N
MW582.38 g/mol
LogP6.22
Rot. Bonds10

About (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100570443) has the molecular formula C26H34Br2N2O3 and a molecular weight of 582.38 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
PubChem CID100570443
Molecular FormulaC26H34Br2N2O3
Molecular Weight582.38 g/mol
Exact Mass580.09
IUPAC Name(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C26H34Br2N2O3/c1-6-7-13-29-25(32)18(2)30(16-19-9-8-10-21(27)14-19)24(31)17-33-23-12-11-20(15-22(23)28)26(3,4)5/h8-12,14-15,18H,6-7,13,16-17H2,1-5H3,(H,29,32)/t18-/m1/s1
InChIKeyMNRFNIDQDIQSTE-GOSISDBHSA-N
XLogP6.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.38
LogP ≤ 56.22
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

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154263
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642342
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132735532
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132629898
2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132943941
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680323
2-[(3-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132625209
2-[(3-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 133151995
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100711383
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211816
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 100569971

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (CID 100570443) is (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is MNRFNIDQDIQSTE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H34Br2N2O3/c1-6-7-13-29-25(32)18(2)30(16-19-9-8-10-21(27)14-19)24(31)17-33-23-12-11-20(15-22(23)28)26(3,4)5/h8-12,14-15,18H,6-7,13,16-17H2,1-5H3,(H,29,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 582.38 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100570443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).