3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide

C28H35N3O4 — CID 11294519

About 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide

3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide (PubChem CID 11294519) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide
• PubChem CID: 11294519
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide
• SMILES: Cc1cccc(CCNC(=O)c2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)n1
• InChI: InChI=1S/C28H35N3O4/c1-19-6-4-9-24(31-19)12-13-29-27(35)22-8-5-7-20(14-22)16-28(2,3)30-17-26(34)21-10-11-25(33)23(15-21)18-32/h4-11,14-15,26,30,32-34H,12-13,16-18H2,1-3H3,(H,29,35)/t26-/m0/s1
• InChIKey: WDKSADXBMADLSZ-SANMLTNESA-N
• XLogP: 3.20
• TPSA: 114.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide?

The IUPAC name of 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide (CID 11294519) is 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide.

What is the SMILES notation for 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide?

The canonical SMILES for 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide is Cc1cccc(CCNC(=O)c2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)n1.

What is the InChIKey of 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide?

The InChIKey is WDKSADXBMADLSZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19-6-4-9-24(31-19)12-13-29-27(35)22-8-5-7-20(14-22)16-28(2,3)30-17-26(34)21-10-11-25(33)23(15-21)18-32/h4-11,14-15,26,30,32-34H,12-13,16-18H2,1-3H3,(H,29,35)/t26-/m0/s1.

What are the key properties of 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide?

3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide has a molecular weight of 477.61 g/mol, XLogP of 3.20, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 11294519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).