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

C27H37BrN2O3 — CID 100546881

IUPAC(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C27H37BrN2O3/c1-8-19(3)29-26(32)20(4)30(16-21-11-9-18(2)10-12-21)25(31)17-33-24-14-13-22(15-23(24)28)27(5,6)7/h9-15,19-20H,8,16-17H2,1-7H3,(H,29,32)/t19-,20-/m0/s1
InChIKeyZLZZZWJTPLQRRT-PMACEKPBSA-N
MW517.51 g/mol
LogP5.77
Rot. Bonds9

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

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100546881) has the molecular formula C27H37BrN2O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100546881
Molecular FormulaC27H37BrN2O3
Molecular Weight517.51 g/mol
Exact Mass516.20
IUPAC Name(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C27H37BrN2O3/c1-8-19(3)29-26(32)20(4)30(16-21-11-9-18(2)10-12-21)25(31)17-33-24-14-13-22(15-23(24)28)27(5,6)7/h9-15,19-20H,8,16-17H2,1-7H3,(H,29,32)/t19-,20-/m0/s1
InChIKeyZLZZZWJTPLQRRT-PMACEKPBSA-N
XLogP5.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564250
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132726304
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227990
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132735527
N-butan-2-yl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132707005
(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
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564101
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667705
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100547183
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100546881) is (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is ZLZZZWJTPLQRRT-PMACEKPBSA-N. The full InChI is InChI=1S/C27H37BrN2O3/c1-8-19(3)29-26(32)20(4)30(16-21-11-9-18(2)10-12-21)25(31)17-33-24-14-13-22(15-23(24)28)27(5,6)7/h9-15,19-20H,8,16-17H2,1-7H3,(H,29,32)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 517.51 g/mol, XLogP of 5.77, 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-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100546881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).