4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

C26H37N3O4S — CID 58000875

IUPAC4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H37N3O4S/c1-2-9-34-24-20(7-8-21(28-24)27-19-5-3-16(4-6-19)25(31)32)23(30)29-22-17-10-15-11-18(22)14-26(33,12-15)13-17/h7-8,15-19,22,33H,2-6,9-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyOITDRPTUCBROBT-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.31
Rot. Bonds8

About 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 58000875) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
PubChem CID58000875
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H37N3O4S/c1-2-9-34-24-20(7-8-21(28-24)27-19-5-3-16(4-6-19)25(31)32)23(30)29-22-17-10-15-11-18(22)14-26(33,12-15)13-17/h7-8,15-19,22,33H,2-6,9-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyOITDRPTUCBROBT-UHFFFAOYSA-N
XLogP4.31
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 58000875) is 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is CCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OITDRPTUCBROBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-2-9-34-24-20(7-8-21(28-24)27-19-5-3-16(4-6-19)25(31)32)23(30)29-22-17-10-15-11-18(22)14-26(33,12-15)13-17/h7-8,15-19,22,33H,2-6,9-14H2,1H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 487.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58000875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).