(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C23H28BrClN2O4 — CID 100606069

IUPAC(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H28BrClN2O4/c1-5-15(2)26-23(29)16(3)27(13-17-7-6-8-19(11-17)30-4)22(28)14-31-21-10-9-18(25)12-20(21)24/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyQHEPHBYFPQWCLB-HOTGVXAUSA-N
MW511.84 g/mol
LogP4.82
Rot. Bonds10

About (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100606069) has the molecular formula C23H28BrClN2O4 and a molecular weight of 511.84 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100606069
Molecular FormulaC23H28BrClN2O4
Molecular Weight511.84 g/mol
Exact Mass510.09
IUPAC Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H28BrClN2O4/c1-5-15(2)26-23(29)16(3)27(13-17-7-6-8-19(11-17)30-4)22(28)14-31-21-10-9-18(25)12-20(21)24/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyQHEPHBYFPQWCLB-HOTGVXAUSA-N
XLogP4.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714343
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132728784
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100538031
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564101
N-butan-2-yl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132725320
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132947080
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100606258
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100599959
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100609028
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719294
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516516
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100608745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100606069) is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is QHEPHBYFPQWCLB-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H28BrClN2O4/c1-5-15(2)26-23(29)16(3)27(13-17-7-6-8-19(11-17)30-4)22(28)14-31-21-10-9-18(25)12-20(21)24/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 511.84 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100606069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).