3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C25H39N3O4S — CID 25212392

IUPAC3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCN1[C@@H]2CC[C@@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CS(C)(=O)=O
InChIInChI=1S/C25H39N3O4S/c1-4-18(5-2)16-27(24(29)17-33(3,31)32)11-12-28-22-9-10-23(28)15-21(14-22)19-7-6-8-20(13-19)25(26)30/h6-8,13,18,21-23H,4-5,9-12,14-17H2,1-3H3,(H2,26,30)/t22-,23-/m1/s1
InChIKeyFPBGMSZBNPEQEL-DHIUTWEWSA-N
MW477.67 g/mol
LogP2.81
Rot. Bonds11

About 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 25212392) has the molecular formula C25H39N3O4S and a molecular weight of 477.67 g/mol. Its IUPAC name is 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID25212392
Molecular FormulaC25H39N3O4S
Molecular Weight477.67 g/mol
Exact Mass477.27
IUPAC Name3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCN1[C@@H]2CC[C@@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CS(C)(=O)=O
InChIInChI=1S/C25H39N3O4S/c1-4-18(5-2)16-27(24(29)17-33(3,31)32)11-12-28-22-9-10-23(28)15-21(14-22)19-7-6-8-20(13-19)25(26)30/h6-8,13,18,21-23H,4-5,9-12,14-17H2,1-3H3,(H2,26,30)/t22-,23-/m1/s1
InChIKeyFPBGMSZBNPEQEL-DHIUTWEWSA-N
XLogP2.81
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 25212392) is 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CCC(CC)CN(CCN1[C@@H]2CC[C@@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CS(C)(=O)=O.
What is the InChIKey of 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is FPBGMSZBNPEQEL-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-4-18(5-2)16-27(24(29)17-33(3,31)32)11-12-28-22-9-10-23(28)15-21(14-22)19-7-6-8-20(13-19)25(26)30/h6-8,13,18,21-23H,4-5,9-12,14-17H2,1-3H3,(H2,26,30)/t22-,23-/m1/s1.
What are the key properties of 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 477.67 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 25212392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).