(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C26H34BrClN2O3 — CID 100564250

IUPAC(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C26H34BrClN2O3/c1-7-17(2)29-25(32)18(3)30(15-19-8-11-21(28)12-9-19)24(31)16-33-23-13-10-20(14-22(23)27)26(4,5)6/h8-14,17-18H,7,15-16H2,1-6H3,(H,29,32)/t17-,18-/m0/s1
InChIKeyUTBROQCYAKLQRS-ROUUACIJSA-N
MW537.93 g/mol
LogP6.11
Rot. Bonds9

About (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100564250) has the molecular formula C26H34BrClN2O3 and a molecular weight of 537.93 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100564250
Molecular FormulaC26H34BrClN2O3
Molecular Weight537.93 g/mol
Exact Mass536.14
IUPAC Name(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C26H34BrClN2O3/c1-7-17(2)29-25(32)18(3)30(15-19-8-11-21(28)12-9-19)24(31)16-33-23-13-10-20(14-22(23)27)26(4,5)6/h8-14,17-18H,7,15-16H2,1-6H3,(H,29,32)/t17-,18-/m0/s1
InChIKeyUTBROQCYAKLQRS-ROUUACIJSA-N
XLogP6.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100546881
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564101
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132735532
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132735527
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132947080
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564494
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564508
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564487
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100704816
(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649352
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132737665
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100564250) is (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is UTBROQCYAKLQRS-ROUUACIJSA-N. The full InChI is InChI=1S/C26H34BrClN2O3/c1-7-17(2)29-25(32)18(3)30(15-19-8-11-21(28)12-9-19)24(31)16-33-23-13-10-20(14-22(23)27)26(4,5)6/h8-14,17-18H,7,15-16H2,1-6H3,(H,29,32)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 537.93 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100564250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).