(1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C28H35F2N3O4S — CID 58000867

IUPAC(1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(OC(F)F)(C3)C2)c1ccc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)nc1SC1CCCC1
InChIInChI=1S/C28H35F2N3O4S/c29-27(30)37-28-9-14-7-15(10-28)23(16(8-14)11-28)32-24(34)18-5-6-21(31-25(18)38-17-3-1-2-4-17)33-12-19-20(13-33)22(19)26(35)36/h5-6,14-17,19-20,22-23,27H,1-4,7-13H2,(H,32,34)(H,35,36)/t14?,15?,16?,19-,20+,22?,23?,28?
InChIKeyDLBNNOCCLOUNNQ-DDGOPVPKSA-N
MW547.67 g/mol
LogP4.80
Rot. Bonds8

About (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 58000867) has the molecular formula C28H35F2N3O4S and a molecular weight of 547.67 g/mol. Its IUPAC name is (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID58000867
Molecular FormulaC28H35F2N3O4S
Molecular Weight547.67 g/mol
Exact Mass547.23
IUPAC Name(1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(OC(F)F)(C3)C2)c1ccc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)nc1SC1CCCC1
InChIInChI=1S/C28H35F2N3O4S/c29-27(30)37-28-9-14-7-15(10-28)23(16(8-14)11-28)32-24(34)18-5-6-21(31-25(18)38-17-3-1-2-4-17)33-12-19-20(13-33)22(19)26(35)36/h5-6,14-17,19-20,22-23,27H,1-4,7-13H2,(H,32,34)(H,35,36)/t14?,15?,16?,19-,20+,22?,23?,28?
InChIKeyDLBNNOCCLOUNNQ-DDGOPVPKSA-N
XLogP4.80
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 58000867) is (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(NC1C2CC3CC1CC(OC(F)F)(C3)C2)c1ccc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)nc1SC1CCCC1.
What is the InChIKey of (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is DLBNNOCCLOUNNQ-DDGOPVPKSA-N. The full InChI is InChI=1S/C28H35F2N3O4S/c29-27(30)37-28-9-14-7-15(10-28)23(16(8-14)11-28)32-24(34)18-5-6-21(31-25(18)38-17-3-1-2-4-17)33-12-19-20(13-33)22(19)26(35)36/h5-6,14-17,19-20,22-23,27H,1-4,7-13H2,(H,32,34)(H,35,36)/t14?,15?,16?,19-,20+,22?,23?,28?.
What are the key properties of (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 547.67 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 58000867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).