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

C26H35N3O5S — CID 68563935

IUPAC[(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(SC3CCCC3)n2)C1
InChIInChI=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
InChIKeyYCJJPRDSZGRWEE-KFDICRQRSA-N
MW501.65 g/mol
LogP4.06
Rot. Bonds6

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 CID68563935
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name[(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(SC3CCCC3)n2)C1
InChIInChI=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
InChIKeyYCJJPRDSZGRWEE-KFDICRQRSA-N
XLogP4.06
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).