4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid

C23H41N3O5 — CID 23448126

IUPAC4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid
SMILESCCC1CCN(C(=O)C(CCCC2CCN(C(=O)O)CC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H41N3O5/c1-5-17-9-13-25(14-10-17)20(27)19(24-21(28)31-23(2,3)4)8-6-7-18-11-15-26(16-12-18)22(29)30/h17-19H,5-16H2,1-4H3,(H,24,28)(H,29,30)
InChIKeySQHKQADEDSEENX-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.09
Rot. Bonds7

About 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid

4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid (PubChem CID 23448126) has the molecular formula C23H41N3O5 and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid
PubChem CID23448126
Molecular FormulaC23H41N3O5
Molecular Weight439.60 g/mol
Exact Mass439.30
IUPAC Name4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid
SMILESCCC1CCN(C(=O)C(CCCC2CCN(C(=O)O)CC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H41N3O5/c1-5-17-9-13-25(14-10-17)20(27)19(24-21(28)31-23(2,3)4)8-6-7-18-11-15-26(16-12-18)22(29)30/h17-19H,5-16H2,1-4H3,(H,24,28)(H,29,30)
InChIKeySQHKQADEDSEENX-UHFFFAOYSA-N
XLogP4.09
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid (CID 23448126) is 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid is CCC1CCN(C(=O)C(CCCC2CCN(C(=O)O)CC2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid?
The InChIKey is SQHKQADEDSEENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O5/c1-5-17-9-13-25(14-10-17)20(27)19(24-21(28)31-23(2,3)4)8-6-7-18-11-15-26(16-12-18)22(29)30/h17-19H,5-16H2,1-4H3,(H,24,28)(H,29,30).
What are the key properties of 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid?
4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid has a molecular weight of 439.60 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylpiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 23448126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).