2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide

C27H34N4O4 — CID 69355442

About 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide

2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide (PubChem CID 69355442) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide
• PubChem CID: 69355442
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide
• SMILES: COc1cccc(CNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(N)nc3)c2)c1O
• InChI: InChI=1S/C27H34N4O4/c1-27(2,31-17-22(32)20-10-11-24(28)29-15-20)14-19-7-4-6-18(12-19)13-25(33)30-16-21-8-5-9-23(35-3)26(21)34/h4-12,15,22,31-32,34H,13-14,16-17H2,1-3H3,(H2,28,29)(H,30,33)/t22-/m0/s1
• InChIKey: YTLNUTSLTMGELL-QFIPXVFZSA-N
• XLogP: 2.88
• TPSA: 129.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide (CID 69355442) is 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(N)nc3)c2)c1O.

What is the InChIKey of 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide?

The InChIKey is YTLNUTSLTMGELL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-27(2,31-17-22(32)20-10-11-24(28)29-15-20)14-19-7-4-6-18(12-19)13-25(33)30-16-21-8-5-9-23(35-3)26(21)34/h4-12,15,22,31-32,34H,13-14,16-17H2,1-3H3,(H2,28,29)(H,30,33)/t22-/m0/s1.

What are the key properties of 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide?

2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide has a molecular weight of 478.59 g/mol, XLogP of 2.88, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 69355442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).