4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid

C46H70N6O6S2 — CID 68564127

IUPAC4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid
SMILESCCCSc1nc(N2CCC(C(=O)O)(C(C)C)CC2)ccc1C(=O)NC1CCCCC1.CCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H37N3O3S.C22H33N3O3S/c1-4-16-31-22-19(21(28)25-18-8-6-5-7-9-18)10-11-20(26-22)27-14-12-24(13-15-27,17(2)3)23(29)30;1-2-14-29-21-18(20(26)24-16-6-4-3-5-7-16)12-13-19(25-21)23-17-10-8-15(9-11-17)22(27)28/h10-11,17-18H,4-9,12-16H2,1-3H3,(H,25,28)(H,29,30);12-13,15-17H,2-11,14H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyWMUJIUMSLWYBGC-UHFFFAOYSA-N
MW867.24 g/mol
LogP9.67
Rot. Bonds16

About 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid

4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid (PubChem CID 68564127) has the molecular formula C46H70N6O6S2 and a molecular weight of 867.24 g/mol. Its IUPAC name is 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid
PubChem CID68564127
Molecular FormulaC46H70N6O6S2
Molecular Weight867.24 g/mol
Exact Mass866.48
IUPAC Name4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid
SMILESCCCSc1nc(N2CCC(C(=O)O)(C(C)C)CC2)ccc1C(=O)NC1CCCCC1.CCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H37N3O3S.C22H33N3O3S/c1-4-16-31-22-19(21(28)25-18-8-6-5-7-9-18)10-11-20(26-22)27-14-12-24(13-15-27,17(2)3)23(29)30;1-2-14-29-21-18(20(26)24-16-6-4-3-5-7-16)12-13-19(25-21)23-17-10-8-15(9-11-17)22(27)28/h10-11,17-18H,4-9,12-16H2,1-3H3,(H,25,28)(H,29,30);12-13,15-17H,2-11,14H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyWMUJIUMSLWYBGC-UHFFFAOYSA-N
XLogP9.67
TPSA173.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.24
LogP ≤ 59.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl] cyclopropanecarboxylate
CID 67246238
N-(oxan-4-yl)-6-piperidin-1-yl-2-propylsulfanylpyridine-3-carboxamide
CID 141207988
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
CID 24947351
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid
CID 24947349
4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 24946798
3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid
CID 24946976
(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid
CID 160574706
1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid
CID 58000857
3-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid;2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 162253105
1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid
CID 69178250
(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 24947908
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid?
The IUPAC name of 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid (CID 68564127) is 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid is CCCSc1nc(N2CCC(C(=O)O)(C(C)C)CC2)ccc1C(=O)NC1CCCCC1.CCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid?
The InChIKey is WMUJIUMSLWYBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3S.C22H33N3O3S/c1-4-16-31-22-19(21(28)25-18-8-6-5-7-9-18)10-11-20(26-22)27-14-12-24(13-15-27,17(2)3)23(29)30;1-2-14-29-21-18(20(26)24-16-6-4-3-5-7-16)12-13-19(25-21)23-17-10-8-15(9-11-17)22(27)28/h10-11,17-18H,4-9,12-16H2,1-3H3,(H,25,28)(H,29,30);12-13,15-17H,2-11,14H2,1H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid?
4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid has a molecular weight of 867.24 g/mol, XLogP of 9.67, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 68564127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).