(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C22H26BrClN2O3 — CID 100563964

IUPAC(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C22H26BrClN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-5-9-19(24)10-6-17)21(27)14-29-20-11-7-18(23)8-12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16+/m1/s1
InChIKeyGGWMUTNMVZYKSQ-CVEARBPZSA-N
MW481.82 g/mol
LogP4.81
Rot. Bonds9

About (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100563964) has the molecular formula C22H26BrClN2O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID100563964
Molecular FormulaC22H26BrClN2O3
Molecular Weight481.82 g/mol
Exact Mass480.08
IUPAC Name(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C22H26BrClN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-5-9-19(24)10-6-17)21(27)14-29-20-11-7-18(23)8-12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16+/m1/s1
InChIKeyGGWMUTNMVZYKSQ-CVEARBPZSA-N
XLogP4.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133174517
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100704621
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 100564610
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100558794
(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100515665
2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 133258461
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564040
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226627
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564487
(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-[(2S)-butan-2-yl]propanamide
CID 100564494
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100563532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100563964) is (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is GGWMUTNMVZYKSQ-CVEARBPZSA-N. The full InChI is InChI=1S/C22H26BrClN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-5-9-19(24)10-6-17)21(27)14-29-20-11-7-18(23)8-12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 481.82 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100563964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).