2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

C26H37N3O4S — CID 140530996

About 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 140530996) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 140530996
• Molecular Formula: C26H37N3O4S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.25
• IUPAC Name: 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: CCCSc1nc(N2CCC[C@H](CC(=O)O)C2)ccc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2
• InChI: InChI=1S/C26H37N3O4S/c1-2-8-34-25-20(5-6-21(27-25)29-7-3-4-16(15-29)11-22(30)31)24(32)28-23-18-9-17-10-19(23)14-26(33,12-17)13-18/h5-6,16-19,23,33H,2-4,7-15H2,1H3,(H,28,32)(H,30,31)/t16-,17?,18-,19-,23?,26?/m1/s1
• InChIKey: VDLRWVNWALCADF-CUCSSBMWSA-N
• XLogP: 3.94
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 140530996) is 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is CCCSc1nc(N2CCC[C@H](CC(=O)O)C2)ccc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2.

What is the InChIKey of 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?

The InChIKey is VDLRWVNWALCADF-CUCSSBMWSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-2-8-34-25-20(5-6-21(27-25)29-7-3-4-16(15-29)11-22(30)31)24(32)28-23-18-9-17-10-19(23)14-26(33,12-17)13-18/h5-6,16-19,23,33H,2-4,7-15H2,1H3,(H,28,32)(H,30,31)/t16-,17?,18-,19-,23?,26?/m1/s1.

What are the key properties of 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?

2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 487.67 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 140530996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).