2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid

C21H31N3O3S — CID 24947161

IUPAC2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-2-12-28-21-17(20(27)22-16-6-4-3-5-7-16)8-9-18(23-21)24-11-10-15(14-24)13-19(25)26/h8-9,15-16H,2-7,10-14H2,1H3,(H,22,27)(H,25,26)/t15-/m1/s1
InChIKeyUZTXBBWTQKNEIG-OAHLLOKOSA-N
MW405.56 g/mol
LogP3.95
Rot. Bonds8

About 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid

2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 24947161) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID24947161
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-2-12-28-21-17(20(27)22-16-6-4-3-5-7-16)8-9-18(23-21)24-11-10-15(14-24)13-19(25)26/h8-9,15-16H,2-7,10-14H2,1H3,(H,22,27)(H,25,26)/t15-/m1/s1
InChIKeyUZTXBBWTQKNEIG-OAHLLOKOSA-N
XLogP3.95
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid with MolForge

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Related Compounds

Azd-4017
CID 24946280
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 60165806
2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946103
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-3-carboxylic acid
CID 24946104
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid
CID 24946105
2-[1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid
CID 24946106
4-[[[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 24946802
4-[[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 24946980
(1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 59830700
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830609
6-(dimethylamino)-N-(5-hydroxy-2-adamantyl)-2-propylsulfanylpyridine-3-carboxamide
CID 71449568
(1S,5R)-3-[5-(1-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 90643787

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 24947161) is 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid is CCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is UZTXBBWTQKNEIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-2-12-28-21-17(20(27)22-16-6-4-3-5-7-16)8-9-18(23-21)24-11-10-15(14-24)13-19(25)26/h8-9,15-16H,2-7,10-14H2,1H3,(H,22,27)(H,25,26)/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 405.56 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 24947161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).