(1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C25H31N3O5 — CID 162650794

About (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162650794) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• PubChem CID: 162650794
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• SMILES: CC(C)CCOc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC[C@H](O)c1ccccc1
• InChI: InChI=1S/C25H31N3O5/c1-15(2)10-11-33-24-17(23(30)26-12-20(29)16-6-4-3-5-7-16)8-9-21(27-24)28-13-18-19(14-28)22(18)25(31)32/h3-9,15,18-20,22,29H,10-14H2,1-2H3,(H,26,30)(H,31,32)/t18-,19+,20-,22?/m0/s1
• InChIKey: NXBPLWKFBYLLAC-KIVGGJHMSA-N
• XLogP: 2.74
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The IUPAC name of (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162650794) is (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

What is the SMILES notation for (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The canonical SMILES for (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(C)CCOc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC[C@H](O)c1ccccc1.

What is the InChIKey of (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The InChIKey is NXBPLWKFBYLLAC-KIVGGJHMSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-15(2)10-11-33-24-17(23(30)26-12-20(29)16-6-4-3-5-7-16)8-9-21(27-24)28-13-18-19(14-28)22(18)25(31)32/h3-9,15,18-20,22,29H,10-14H2,1-2H3,(H,26,30)(H,31,32)/t18-,19+,20-,22?/m0/s1.

What are the key properties of (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

(1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[5-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162650794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).