3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane

C28H52N2O5 — CID 142110169

IUPAC3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane
SMILESCC.CCC.CCC(CC)CC(NC(=O)C1CCCCN1C(=O)CC1CCCCC1)C(=O)C(=O)O
InChIInChI=1S/C23H38N2O5.C3H8.C2H6/c1-3-16(4-2)14-18(21(27)23(29)30)24-22(28)19-12-8-9-13-25(19)20(26)15-17-10-6-5-7-11-17;1-3-2;1-2/h16-19H,3-15H2,1-2H3,(H,24,28)(H,29,30);3H2,1-2H3;1-2H3
InChIKeyCDJHZQRQIJOQPU-UHFFFAOYSA-N
MW496.73 g/mol
LogP5.75
Rot. Bonds10

About 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane

3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane (PubChem CID 142110169) has the molecular formula C28H52N2O5 and a molecular weight of 496.73 g/mol. Its IUPAC name is 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane.

Molecular Properties

Compound Name3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane
PubChem CID142110169
Molecular FormulaC28H52N2O5
Molecular Weight496.73 g/mol
Exact Mass496.39
IUPAC Name3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane
SMILESCC.CCC.CCC(CC)CC(NC(=O)C1CCCCN1C(=O)CC1CCCCC1)C(=O)C(=O)O
InChIInChI=1S/C23H38N2O5.C3H8.C2H6/c1-3-16(4-2)14-18(21(27)23(29)30)24-22(28)19-12-8-9-13-25(19)20(26)15-17-10-6-5-7-11-17;1-3-2;1-2/h16-19H,3-15H2,1-2H3,(H,24,28)(H,29,30);3H2,1-2H3;1-2H3
InChIKeyCDJHZQRQIJOQPU-UHFFFAOYSA-N
XLogP5.75
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane?
The IUPAC name of 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane (CID 142110169) is 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane.
What is the SMILES notation for 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane?
The canonical SMILES for 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane is CC.CCC.CCC(CC)CC(NC(=O)C1CCCCN1C(=O)CC1CCCCC1)C(=O)C(=O)O.
What is the InChIKey of 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane?
The InChIKey is CDJHZQRQIJOQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O5.C3H8.C2H6/c1-3-16(4-2)14-18(21(27)23(29)30)24-22(28)19-12-8-9-13-25(19)20(26)15-17-10-6-5-7-11-17;1-3-2;1-2/h16-19H,3-15H2,1-2H3,(H,24,28)(H,29,30);3H2,1-2H3;1-2H3.
What are the key properties of 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane?
3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane has a molecular weight of 496.73 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]amino]-5-ethyl-2-oxoheptanoic acid;ethane;propane is sourced from PubChem (CID 142110169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).