4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

C26H37N3O4S — CID 69050993

IUPAC4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCc1nc(NC2CCC(C(=O)O)CC2)c(S)cc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H37N3O4S/c1-2-3-20-19(10-21(34)23(28-20)27-18-6-4-15(5-7-18)25(31)32)24(30)29-22-16-8-14-9-17(22)13-26(33,11-14)12-16/h10,14-18,22,33-34H,2-9,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyFHKOYRLQFGMLAB-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.05
Rot. Bonds7

About 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69050993) 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-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
PubChem CID69050993
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCc1nc(NC2CCC(C(=O)O)CC2)c(S)cc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H37N3O4S/c1-2-3-20-19(10-21(34)23(28-20)27-18-6-4-15(5-7-18)25(31)32)24(30)29-22-16-8-14-9-17(22)13-26(33,11-14)12-16/h10,14-18,22,33-34H,2-9,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyFHKOYRLQFGMLAB-UHFFFAOYSA-N
XLogP4.05
TPSA111.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[5-[[5-[4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexanecarbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 87319319
N-(5-hydroxy-2-adamantyl)-2-propoxypyridine-3-carboxamide
CID 141207972
4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide
CID 56942967
1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59830774
2-fluoro-4-(2-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide
CID 66635409
2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide
CID 56942488
2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 140530996
2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide
CID 71533978
1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide
CID 77168395
4-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
CID 52911881
5-(4-chloropyrazol-1-yl)-1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
CID 58972859
N-(5-hydroxy-2-adamantyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 127037649

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 69050993) is 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is CCCc1nc(NC2CCC(C(=O)O)CC2)c(S)cc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FHKOYRLQFGMLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-2-3-20-19(10-21(34)23(28-20)27-18-6-4-15(5-7-18)25(31)32)24(30)29-22-16-8-14-9-17(22)13-26(33,11-14)12-16/h10,14-18,22,33-34H,2-9,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 487.67 g/mol, XLogP of 4.05, 7 rotatable bonds, 5 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-propyl-3-sulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69050993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).