2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid

C22H34N4O3 — CID 68563881

About 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 68563881) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 68563881
• Molecular Formula: C22H34N4O3
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.26
• IUPAC Name: 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: CCCc1nc(N2CCC[C@@H](CC(=O)O)C2)c(N)cc1C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H34N4O3/c1-2-7-19-17(22(29)24-16-9-4-3-5-10-16)13-18(23)21(25-19)26-11-6-8-15(14-26)12-20(27)28/h13,15-16H,2-12,14,23H2,1H3,(H,24,29)(H,27,28)/t15-/m0/s1
• InChIKey: QBFJRMJBXIEAKE-HNNXBMFYSA-N
• XLogP: 3.37
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 68563881) is 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid is CCCc1nc(N2CCC[C@@H](CC(=O)O)C2)c(N)cc1C(=O)NC1CCCCC1.

What is the InChIKey of 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid?

The InChIKey is QBFJRMJBXIEAKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-2-7-19-17(22(29)24-16-9-4-3-5-10-16)13-18(23)21(25-19)26-11-6-8-15(14-26)12-20(27)28/h13,15-16H,2-12,14,23H2,1H3,(H,24,29)(H,27,28)/t15-/m0/s1.

What are the key properties of 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid?

2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 402.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[3-amino-5-(cyclohexylcarbamoyl)-6-propyl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 68563881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).