[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate

C21H26N2O5S — CID 8529028

IUPAC[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
SMILESO=C(COC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)c1cccs1
InChIInChI=1S/C21H26N2O5S/c24-17(23-19(26)16-2-1-5-29-16)12-28-18(25)3-4-22-20(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h1-2,5,13-15H,3-4,6-12H2,(H,22,27)(H,23,24,26)
InChIKeyXMIPDEXEDGENQH-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.27
Rot. Bonds7

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate (PubChem CID 8529028) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
PubChem CID8529028
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
SMILESO=C(COC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)c1cccs1
InChIInChI=1S/C21H26N2O5S/c24-17(23-19(26)16-2-1-5-29-16)12-28-18(25)3-4-22-20(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h1-2,5,13-15H,3-4,6-12H2,(H,22,27)(H,23,24,26)
InChIKeyXMIPDEXEDGENQH-UHFFFAOYSA-N
XLogP2.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8509142
(2-amino-2-oxoethyl) 3-(adamantane-1-carbonylamino)propanoate
CID 8528535
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528825
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528675
(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate
CID 8528544
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 55356370
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3689491
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 35294378
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012052
N-[1-(1-adamantyl)ethylideneamino]thiophene-2-carboxamide
CID 3983394

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate (CID 8529028) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate is O=C(COC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate?
The InChIKey is XMIPDEXEDGENQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c24-17(23-19(26)16-2-1-5-29-16)12-28-18(25)3-4-22-20(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h1-2,5,13-15H,3-4,6-12H2,(H,22,27)(H,23,24,26).
What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate?
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate has a molecular weight of 418.52 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8529028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).