[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate

C22H30N4O6S — CID 2998875

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N4O6S/c23-33(30,31)18-3-1-17(2-4-18)25-19(27)13-32-20(28)5-6-24-21(29)26-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16H,5-13H2,(H,25,27)(H2,23,30,31)(H2,24,26,29)
InChIKeyRDEFQPLFUCRDMC-UHFFFAOYSA-N
MW478.57 g/mol
LogP1.47
Rot. Bonds8

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate (PubChem CID 2998875) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate
PubChem CID2998875
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N4O6S/c23-33(30,31)18-3-1-17(2-4-18)25-19(27)13-32-20(28)5-6-24-21(29)26-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16H,5-13H2,(H,25,27)(H2,23,30,31)(H2,24,26,29)
InChIKeyRDEFQPLFUCRDMC-UHFFFAOYSA-N
XLogP1.47
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate (CID 2998875) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate?
The InChIKey is RDEFQPLFUCRDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c23-33(30,31)18-3-1-17(2-4-18)25-19(27)13-32-20(28)5-6-24-21(29)26-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16H,5-13H2,(H,25,27)(H2,23,30,31)(H2,24,26,29).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate has a molecular weight of 478.57 g/mol, XLogP of 1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(1-adamantylcarbamoylamino)propanoate is sourced from PubChem (CID 2998875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).