4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid

C19H29N5O4 — CID 122126560

IUPAC4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)NCc1cccnc1N1CCC(C(N)=O)CC1)C(=O)O
InChIInChI=1S/C19H29N5O4/c1-19(2,17(26)27)7-9-22-18(28)23-12-14-4-3-8-21-16(14)24-10-5-13(6-11-24)15(20)25/h3-4,8,13H,5-7,9-12H2,1-2H3,(H2,20,25)(H,26,27)(H2,22,23,28)
InChIKeyMZPKBHFKDROIFK-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.08
Rot. Bonds8

About 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid

4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126560) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid
PubChem CID122126560
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)NCc1cccnc1N1CCC(C(N)=O)CC1)C(=O)O
InChIInChI=1S/C19H29N5O4/c1-19(2,17(26)27)7-9-22-18(28)23-12-14-4-3-8-21-16(14)24-10-5-13(6-11-24)15(20)25/h3-4,8,13H,5-7,9-12H2,1-2H3,(H2,20,25)(H,26,27)(H2,22,23,28)
InChIKeyMZPKBHFKDROIFK-UHFFFAOYSA-N
XLogP1.08
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid (CID 122126560) is 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNC(=O)NCc1cccnc1N1CCC(C(N)=O)CC1)C(=O)O.
What is the InChIKey of 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid?
The InChIKey is MZPKBHFKDROIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-19(2,17(26)27)7-9-22-18(28)23-12-14-4-3-8-21-16(14)24-10-5-13(6-11-24)15(20)25/h3-4,8,13H,5-7,9-12H2,1-2H3,(H2,20,25)(H,26,27)(H2,22,23,28).
What are the key properties of 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid?
4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid has a molecular weight of 391.47 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).