(1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C21H29N3O3S — CID 24946979

IUPAC(1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H29N3O3S/c1-2-10-28-20-14(19(25)22-13-6-4-3-5-7-13)8-9-17(23-20)24-11-15-16(12-24)18(15)21(26)27/h8-9,13,15-16,18H,2-7,10-12H2,1H3,(H,22,25)(H,26,27)/t15-,16+,18?
InChIKeyGBOKRRIOJRPDOE-BYICEURKSA-N
MW403.55 g/mol
LogP3.41
Rot. Bonds7

About (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 24946979) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID24946979
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name(1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H29N3O3S/c1-2-10-28-20-14(19(25)22-13-6-4-3-5-7-13)8-9-17(23-20)24-11-15-16(12-24)18(15)21(26)27/h8-9,13,15-16,18H,2-7,10-12H2,1H3,(H,22,25)(H,26,27)/t15-,16+,18?
InChIKeyGBOKRRIOJRPDOE-BYICEURKSA-N
XLogP3.41
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Azd-4017
CID 24946280
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-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 60165806
(1S,5R)-3-[5-(1-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 90643787
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-2-carboxylic acid
CID 24946799
(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 58000881

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 24946979) is (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CCCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is GBOKRRIOJRPDOE-BYICEURKSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-2-10-28-20-14(19(25)22-13-6-4-3-5-7-13)8-9-17(23-20)24-11-15-16(12-24)18(15)21(26)27/h8-9,13,15-16,18H,2-7,10-12H2,1H3,(H,22,25)(H,26,27)/t15-,16+,18?.
What are the key properties of (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 403.55 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 24946979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).