N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide

C26H36N2O4S — CID 40785701

IUPACN-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide
SMILESCC(C)[C@@H](C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)N[C@H](C)C(C)C)cc2)cc1
InChIInChI=1S/C26H36N2O4S/c1-17(2)19(5)27-25(29)15-31-21-7-11-23(12-8-21)33-24-13-9-22(10-14-24)32-16-26(30)28-20(6)18(3)4/h7-14,17-20H,15-16H2,1-6H3,(H,27,29)(H,28,30)/t19-,20-/m1/s1
InChIKeyGDTXUEISIGTSKV-WOJBJXKFSA-N
MW472.65 g/mol
LogP4.92
Rot. Bonds12

About N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide

N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide (PubChem CID 40785701) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide
PubChem CID40785701
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC NameN-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide
SMILESCC(C)[C@@H](C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)N[C@H](C)C(C)C)cc2)cc1
InChIInChI=1S/C26H36N2O4S/c1-17(2)19(5)27-25(29)15-31-21-7-11-23(12-8-21)33-24-13-9-22(10-14-24)32-16-26(30)28-20(6)18(3)4/h7-14,17-20H,15-16H2,1-6H3,(H,27,29)(H,28,30)/t19-,20-/m1/s1
InChIKeyGDTXUEISIGTSKV-WOJBJXKFSA-N
XLogP4.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutan-2-yl)-2-(4-methylsulfanylphenoxy)acetamide
CID 134007912
2-(4-ethylphenoxy)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 94124569
2-[4-(hydroxymethyl)phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 60623787
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63367621
2-[4-[(1R)-1-hydroxypropyl]phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63365734
2-[4-[(1R)-1-aminopropyl]phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63367720
N-[(2R)-3-methylbutan-2-yl]-2-naphthalen-2-yloxyacetamide
CID 26218455
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846620
N-(3-methylbutan-2-yl)-2-[4-[methyl(propan-2-ylcarbamoyl)amino]phenoxy]acetamide
CID 47059923
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(3-methylbutan-2-yl)acetamide
CID 84602200
2-[(6-formyl-3-pyridinyl)oxy]-N-(3-methylbutan-2-yl)acetamide
CID 79794063
N-(3-methylbutan-2-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 51228621

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide?
The IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide (CID 40785701) is N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide.
What is the SMILES notation for N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide?
The canonical SMILES for N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide is CC(C)[C@@H](C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)N[C@H](C)C(C)C)cc2)cc1.
What is the InChIKey of N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide?
The InChIKey is GDTXUEISIGTSKV-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-17(2)19(5)27-25(29)15-31-21-7-11-23(12-8-21)33-24-13-9-22(10-14-24)32-16-26(30)28-20(6)18(3)4/h7-14,17-20H,15-16H2,1-6H3,(H,27,29)(H,28,30)/t19-,20-/m1/s1.
What are the key properties of N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide?
N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide has a molecular weight of 472.65 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methylbutan-2-yl]-2-[4-[4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethoxy]phenyl]sulfanylphenoxy]acetamide is sourced from PubChem (CID 40785701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).