(3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

C23H30ClN3O4 — CID 23646492

IUPAC(3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)NCC(N)=O)(C3)C2
InChIInChI=1S/C23H30ClN3O4/c1-22(2,31-17-5-3-16(24)4-6-17)20(29)27-19-14-7-13-8-15(19)11-23(9-13,10-14)21(30)26-12-18(25)28/h3-6,13-15,19H,7-12H2,1-2H3,(H2,25,28)(H,26,30)(H,27,29)/t13?,14-,15?,19?,23?/m1/s1
InChIKeyXFHOFUPMDXTOPP-XQAMEKDCSA-N
MW447.96 g/mol
LogP2.41
Rot. Bonds7

About (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

(3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 23646492) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID23646492
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name(3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)NCC(N)=O)(C3)C2
InChIInChI=1S/C23H30ClN3O4/c1-22(2,31-17-5-3-16(24)4-6-17)20(29)27-19-14-7-13-8-15(19)11-23(9-13,10-14)21(30)26-12-18(25)28/h3-6,13-15,19H,7-12H2,1-2H3,(H2,25,28)(H,26,30)(H,27,29)/t13?,14-,15?,19?,23?/m1/s1
InChIKeyXFHOFUPMDXTOPP-XQAMEKDCSA-N
XLogP2.41
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 23646492) is (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)NCC(N)=O)(C3)C2.
What is the InChIKey of (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is XFHOFUPMDXTOPP-XQAMEKDCSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-22(2,31-17-5-3-16(24)4-6-17)20(29)27-19-14-7-13-8-15(19)11-23(9-13,10-14)21(30)26-12-18(25)28/h3-6,13-15,19H,7-12H2,1-2H3,(H2,25,28)(H,26,30)(H,27,29)/t13?,14-,15?,19?,23?/m1/s1.
What are the key properties of (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide?
(3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 447.96 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 23646492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).