(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C26H35ClN2O3 — CID 100513778

IUPAC(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C26H35ClN2O3/c1-6-23(26(31)28-16-18(2)3)29(13-12-21-10-8-7-9-11-21)24(30)17-32-22-14-19(4)25(27)20(5)15-22/h7-11,14-15,18,23H,6,12-13,16-17H2,1-5H3,(H,28,31)/t23-/m0/s1
InChIKeyQWCMUKVNTXSJLS-QHCPKHFHSA-N
MW459.03 g/mol
LogP4.96
Rot. Bonds11

About (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100513778) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100513778
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C26H35ClN2O3/c1-6-23(26(31)28-16-18(2)3)29(13-12-21-10-8-7-9-11-21)24(30)17-32-22-14-19(4)25(27)20(5)15-22/h7-11,14-15,18,23H,6,12-13,16-17H2,1-5H3,(H,28,31)/t23-/m0/s1
InChIKeyQWCMUKVNTXSJLS-QHCPKHFHSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide with MolForge

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Related Compounds

(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513584
(2R)-2-[[2-(3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515131
(2R)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515152
2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132731767
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132665263
(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513555
N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132715391
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 100635911
N-(2-methylpropyl)-2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132713657
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 100515257
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541439
2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132706923

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100513778) is (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is QWCMUKVNTXSJLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-6-23(26(31)28-16-18(2)3)29(13-12-21-10-8-7-9-11-21)24(30)17-32-22-14-19(4)25(27)20(5)15-22/h7-11,14-15,18,23H,6,12-13,16-17H2,1-5H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 459.03 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100513778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).