[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium

C25H29N2O2S+ — CID 8769341

IUPAC[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)N[C@@H](Cc2ccccc2)C(C)=O)c2cccs2)cc1
InChIInChI=1S/C25H28N2O2S/c1-3-19-11-13-21(14-12-19)25(23-10-7-15-30-23)26-17-24(29)27-22(18(2)28)16-20-8-5-4-6-9-20/h4-15,22,25-26H,3,16-17H2,1-2H3,(H,27,29)/p+1/t22-,25+/m0/s1
InChIKeyXMKYWJNPEXGNRX-WIOPSUGQSA-O
MW421.59 g/mol
LogP3.28
Rot. Bonds10

About [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium

[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium (PubChem CID 8769341) has the molecular formula C25H29N2O2S+ and a molecular weight of 421.59 g/mol. Its IUPAC name is [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium.

Molecular Properties

Compound Name[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
PubChem CID8769341
Molecular FormulaC25H29N2O2S+
Molecular Weight421.59 g/mol
Exact Mass421.19
IUPAC Name[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)N[C@@H](Cc2ccccc2)C(C)=O)c2cccs2)cc1
InChIInChI=1S/C25H28N2O2S/c1-3-19-11-13-21(14-12-19)25(23-10-7-15-30-23)26-17-24(29)27-22(18(2)28)16-20-8-5-4-6-9-20/h4-15,22,25-26H,3,16-17H2,1-2H3,(H,27,29)/p+1/t22-,25+/m0/s1
InChIKeyXMKYWJNPEXGNRX-WIOPSUGQSA-O
XLogP3.28
TPSA62.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium with MolForge

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Related Compounds

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862238
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862202
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769422
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9052357
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769527
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8769107
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769233

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium?
The IUPAC name of [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium (CID 8769341) is [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium.
What is the SMILES notation for [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium?
The canonical SMILES for [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)N[C@@H](Cc2ccccc2)C(C)=O)c2cccs2)cc1.
What is the InChIKey of [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium?
The InChIKey is XMKYWJNPEXGNRX-WIOPSUGQSA-O. The full InChI is InChI=1S/C25H28N2O2S/c1-3-19-11-13-21(14-12-19)25(23-10-7-15-30-23)26-17-24(29)27-22(18(2)28)16-20-8-5-4-6-9-20/h4-15,22,25-26H,3,16-17H2,1-2H3,(H,27,29)/p+1/t22-,25+/m0/s1.
What are the key properties of [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium?
[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium has a molecular weight of 421.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium is sourced from PubChem (CID 8769341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).