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

C29H41N3O4S — CID 87317527

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

2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 87317527) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 87317527
• Molecular Formula: C29H41N3O4S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.28
• IUPAC Name: 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: O=C(O)C[C@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(SC3CCCCC3)n2)C1
• InChI: InChI=1S/C29H41N3O4S/c33-25(34)13-18-5-4-10-32(17-18)24-9-8-23(28(30-24)37-22-6-2-1-3-7-22)27(35)31-26-20-11-19-12-21(26)16-29(36,14-19)15-20/h8-9,18-22,26,36H,1-7,10-17H2,(H,31,35)(H,33,34)/t18-,19?,20?,21?,26?,29?/m1/s1
• InChIKey: QZVPJLHZUHXRHH-JMBJFCBPSA-N
• XLogP: 4.87
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 87317527) is 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(SC3CCCCC3)n2)C1.

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

The InChIKey is QZVPJLHZUHXRHH-JMBJFCBPSA-N. The full InChI is InChI=1S/C29H41N3O4S/c33-25(34)13-18-5-4-10-32(17-18)24-9-8-23(28(30-24)37-22-6-2-1-3-7-22)27(35)31-26-20-11-19-12-21(26)16-29(36,14-19)15-20/h8-9,18-22,26,36H,1-7,10-17H2,(H,31,35)(H,33,34)/t18-,19?,20?,21?,26?,29?/m1/s1.

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

2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 527.73 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 87317527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).