[(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate

C26H35N3O5S — CID 68563935

About [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate

[(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate (PubChem CID 68563935) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate
• PubChem CID: 68563935
• Molecular Formula: C26H35N3O5S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.23
• IUPAC Name: [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate
• SMILES: O=C(O)O[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(SC3CCCC3)n2)C1
• InChI: InChI=1S/C26H35N3O5S/c30-23(28-22-16-9-15-10-17(22)13-26(33,11-15)12-16)20-5-6-21(27-24(20)35-19-3-1-2-4-19)29-8-7-18(14-29)34-25(31)32/h5-6,15-19,22,33H,1-4,7-14H2,(H,28,30)(H,31,32)/t15?,16?,17?,18-,22?,26?/m1/s1
• InChIKey: YCJJPRDSZGRWEE-KFDICRQRSA-N
• XLogP: 4.06
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate?

The IUPAC name of [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate (CID 68563935) is [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate.

What is the SMILES notation for [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate?

The canonical SMILES for [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate is O=C(O)O[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(SC3CCCC3)n2)C1.

What is the InChIKey of [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate?

The InChIKey is YCJJPRDSZGRWEE-KFDICRQRSA-N. The full InChI is InChI=1S/C26H35N3O5S/c30-23(28-22-16-9-15-10-17(22)13-26(33,11-15)12-16)20-5-6-21(27-24(20)35-19-3-1-2-4-19)29-8-7-18(14-29)34-25(31)32/h5-6,15-19,22,33H,1-4,7-14H2,(H,28,30)(H,31,32)/t15?,16?,17?,18-,22?,26?/m1/s1.

What are the key properties of [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate?

[(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 501.65 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68563935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).