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

C24H31N3O3S — CID 24948091

IUPAC(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H31N3O3S/c1-2-31-23-16(3-4-19(25-23)27-10-17-18(11-27)20(17)24(29)30)22(28)26-21-14-6-12-5-13(8-14)9-15(21)7-12/h3-4,12-15,17-18,20-21H,2,5-11H2,1H3,(H,26,28)(H,29,30)/t12?,13?,14?,15?,17-,18+,20?,21?
InChIKeyWUYAHJJXCBDIKJ-NPWKZODJSA-N
MW441.60 g/mol
LogP3.51
Rot. Bonds6

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

(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 24948091) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID24948091
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H31N3O3S/c1-2-31-23-16(3-4-19(25-23)27-10-17-18(11-27)20(17)24(29)30)22(28)26-21-14-6-12-5-13(8-14)9-15(21)7-12/h3-4,12-15,17-18,20-21H,2,5-11H2,1H3,(H,26,28)(H,29,30)/t12?,13?,14?,15?,17-,18+,20?,21?
InChIKeyWUYAHJJXCBDIKJ-NPWKZODJSA-N
XLogP3.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 24948091) is (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is WUYAHJJXCBDIKJ-NPWKZODJSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-2-31-23-16(3-4-19(25-23)27-10-17-18(11-27)20(17)24(29)30)22(28)26-21-14-6-12-5-13(8-14)9-15(21)7-12/h3-4,12-15,17-18,20-21H,2,5-11H2,1H3,(H,26,28)(H,29,30)/t12?,13?,14?,15?,17-,18+,20?,21?.
What are the key properties of (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 441.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 24948091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).