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

C23H28Br2N2O3 — CID 100642342

IUPAC(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C23H28Br2N2O3/c1-15(22(29)26-5)27(13-16-7-6-8-18(24)11-16)21(28)14-30-20-10-9-17(12-19(20)25)23(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,26,29)/t15-/m1/s1
InChIKeyWGVVDHMJDSCQRS-OAHLLOKOSA-N
MW540.30 g/mol
LogP5.05
Rot. Bonds7

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

(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100642342) has the molecular formula C23H28Br2N2O3 and a molecular weight of 540.30 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100642342
Molecular FormulaC23H28Br2N2O3
Molecular Weight540.30 g/mol
Exact Mass538.05
IUPAC Name(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C23H28Br2N2O3/c1-15(22(29)26-5)27(13-16-7-6-8-18(24)11-16)21(28)14-30-20-10-9-17(12-19(20)25)23(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,26,29)/t15-/m1/s1
InChIKeyWGVVDHMJDSCQRS-OAHLLOKOSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.30
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100570443
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132684684
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680323
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132679379
2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132943941
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132734365
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644872
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154263
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132629898
2-[(3-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612451
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211816
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644017

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide (CID 100642342) is (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide is CNC(=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-methylpropanamide?
The InChIKey is WGVVDHMJDSCQRS-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28Br2N2O3/c1-15(22(29)26-5)27(13-16-7-6-8-18(24)11-16)21(28)14-30-20-10-9-17(12-19(20)25)23(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,26,29)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 540.30 g/mol, XLogP of 5.05, 7 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-methylpropanamide is sourced from PubChem (CID 100642342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).