3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide

C31H34N4O3 — CID 69354349

About 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide

3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide (PubChem CID 69354349) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide
• PubChem CID: 69354349
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide
• SMILES: CC(C)(Cc1cccc(C(=O)NCc2cc(-c3ccccc3)ccc2O)c1)NC[C@@H](O)c1ccc(N)nc1
• InChI: InChI=1S/C31H34N4O3/c1-31(2,35-20-28(37)25-12-14-29(32)33-18-25)17-21-7-6-10-24(15-21)30(38)34-19-26-16-23(11-13-27(26)36)22-8-4-3-5-9-22/h3-16,18,28,35-37H,17,19-20H2,1-2H3,(H2,32,33)(H,34,38)/t28-/m1/s1
• InChIKey: HFQJRFHGNUUGBA-MUUNZHRXSA-N
• XLogP: 4.61
• TPSA: 120.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide?

The IUPAC name of 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide (CID 69354349) is 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide.

What is the SMILES notation for 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide?

The canonical SMILES for 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide is CC(C)(Cc1cccc(C(=O)NCc2cc(-c3ccccc3)ccc2O)c1)NC[C@@H](O)c1ccc(N)nc1.

What is the InChIKey of 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide?

The InChIKey is HFQJRFHGNUUGBA-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-31(2,35-20-28(37)25-12-14-29(32)33-18-25)17-21-7-6-10-24(15-21)30(38)34-19-26-16-23(11-13-27(26)36)22-8-4-3-5-9-22/h3-16,18,28,35-37H,17,19-20H2,1-2H3,(H2,32,33)(H,34,38)/t28-/m1/s1.

What are the key properties of 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide?

3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide has a molecular weight of 510.64 g/mol, XLogP of 4.61, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide is sourced from PubChem (CID 69354349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).