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

C27H41N3O4 — CID 67184922

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

3-[(1S,5R)-8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67184922) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[cyclopentylmethyl-[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-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• PubChem CID: 67184922
• Molecular Formula: C27H41N3O4
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.31
• IUPAC Name: 3-[(1S,5R)-8-[2-[cyclopentylmethyl-[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)CC1CCCC1
• InChI: InChI=1S/C27H41N3O4/c1-27(17-31,18-32)26(34)29(16-19-5-2-3-6-19)11-12-30-23-9-10-24(30)15-22(14-23)20-7-4-8-21(13-20)25(28)33/h4,7-8,13,19,22-24,31-32H,2-3,5-6,9-12,14-18H2,1H3,(H2,28,33)/t22?,23-,24+
• InChIKey: JDADJFVQCSNQKU-CWAQXLGLSA-N
• XLogP: 2.51
• TPSA: 107.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[cyclopentylmethyl-[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-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67184922) is 3-[(1S,5R)-8-[2-[cyclopentylmethyl-[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-[cyclopentylmethyl-[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-[cyclopentylmethyl-[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)CC1CCCC1.

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

The InChIKey is JDADJFVQCSNQKU-CWAQXLGLSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-27(17-31,18-32)26(34)29(16-19-5-2-3-6-19)11-12-30-23-9-10-24(30)15-22(14-23)20-7-4-8-21(13-20)25(28)33/h4,7-8,13,19,22-24,31-32H,2-3,5-6,9-12,14-18H2,1H3,(H2,28,33)/t22?,23-,24+.

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

3-[(1S,5R)-8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 471.64 g/mol, XLogP of 2.51, 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-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67184922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).