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

C27H39N3O4S — CID 59830660

IUPAC3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid
SMILESCCCSc1nc(N2CCCC(CCC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C27H39N3O4S/c1-2-10-35-26-21(6-7-22(28-26)30-9-3-4-17(16-30)5-8-23(31)32)25(33)29-24-19-11-18-12-20(24)15-27(34,13-18)14-19/h6-7,17-20,24,34H,2-5,8-16H2,1H3,(H,29,33)(H,31,32)
InChIKeyIFBWROXABUIABT-UHFFFAOYSA-N
MW501.69 g/mol
LogP4.33
Rot. Bonds9

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

3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid (PubChem CID 59830660) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is 3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid
PubChem CID59830660
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid
SMILESCCCSc1nc(N2CCCC(CCC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C27H39N3O4S/c1-2-10-35-26-21(6-7-22(28-26)30-9-3-4-17(16-30)5-8-23(31)32)25(33)29-24-19-11-18-12-20(24)15-27(34,13-18)14-19/h6-7,17-20,24,34H,2-5,8-16H2,1H3,(H,29,33)(H,31,32)
InChIKeyIFBWROXABUIABT-UHFFFAOYSA-N
XLogP4.33
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid (CID 59830660) is 3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid is CCCSc1nc(N2CCCC(CCC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid?
The InChIKey is IFBWROXABUIABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-2-10-35-26-21(6-7-22(28-26)30-9-3-4-17(16-30)5-8-23(31)32)25(33)29-24-19-11-18-12-20(24)15-27(34,13-18)14-19/h6-7,17-20,24,34H,2-5,8-16H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid?
3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid has a molecular weight of 501.69 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 59830660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).