3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H39N3O4 — CID 67183619

About 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183619) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• PubChem CID: 67183619
• Molecular Formula: C26H39N3O4
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.29
• IUPAC Name: 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• SMILES: CC(CO)(CO)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCC1
• InChI: InChI=1S/C26H39N3O4/c1-26(16-30,17-31)25(33)28(15-18-4-2-5-18)10-11-29-22-8-9-23(29)14-21(13-22)19-6-3-7-20(12-19)24(27)32/h3,6-7,12,18,21-23,30-31H,2,4-5,8-11,13-17H2,1H3,(H2,27,32)/t21?,22-,23+
• InChIKey: SMTJKBQTJLGPQZ-NOTZXAQLSA-N
• XLogP: 2.12
• TPSA: 107.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The IUPAC name of 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183619) is 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

What is the SMILES notation for 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The canonical SMILES for 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CC(CO)(CO)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCC1.

What is the InChIKey of 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The InChIKey is SMTJKBQTJLGPQZ-NOTZXAQLSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-26(16-30,17-31)25(33)28(15-18-4-2-5-18)10-11-29-22-8-9-23(29)14-21(13-22)19-6-3-7-20(12-19)24(27)32/h3,6-7,12,18,21-23,30-31H,2,4-5,8-11,13-17H2,1H3,(H2,27,32)/t21?,22-,23+.

What are the key properties of 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 457.62 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).