2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C20H28N2O5S — CID 71914780

IUPAC2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCCNC(=O)C1CCCC1
InChIInChI=1S/C20H28N2O5S/c1-26-12-10-21-18(23)14-28-17-9-5-4-8-16(17)20(25)27-13-11-22-19(24)15-6-2-3-7-15/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3,(H,21,23)(H,22,24)
InChIKeyVYPLZTWMXHTHCL-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.00
Rot. Bonds11

About 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 71914780) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID71914780
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCCNC(=O)C1CCCC1
InChIInChI=1S/C20H28N2O5S/c1-26-12-10-21-18(23)14-28-17-9-5-4-8-16(17)20(25)27-13-11-22-19(24)15-6-2-3-7-15/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3,(H,21,23)(H,22,24)
InChIKeyVYPLZTWMXHTHCL-UHFFFAOYSA-N
XLogP2.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605607
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
2-(2-oxopyrrolidin-1-yl)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55345813
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
N-(2-methoxyethyl)-2-[2-(4-methylpiperidine-1-carbonyl)phenyl]sulfanylacetamide
CID 34742424
(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605629
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(piperidin-3-ylmethyl)benzamide
CID 119461768
N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119602474
[(E)-3-phenylprop-2-enyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42976494
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119556818
2-(2-chlorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 112778862

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 71914780) is 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=O)OCCNC(=O)C1CCCC1.
What is the InChIKey of 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is VYPLZTWMXHTHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-26-12-10-21-18(23)14-28-17-9-5-4-8-16(17)20(25)27-13-11-22-19(24)15-6-2-3-7-15/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 408.52 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 71914780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).