(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid

C26H34N4O6 — CID 122538752

About (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid

(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid (PubChem CID 122538752) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
• PubChem CID: 122538752
• Molecular Formula: C26H34N4O6
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.25
• IUPAC Name: (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
• SMILES: COC[C@H](NCCOc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1CCOCC1)C(=O)O
• InChI: InChI=1S/C26H34N4O6/c1-17-12-19(15-29(2)25(17)31)24-28-21-13-20(36-11-8-27-22(16-34-3)26(32)33)4-5-23(21)30(24)14-18-6-9-35-10-7-18/h4-5,12-13,15,18,22,27H,6-11,14,16H2,1-3H3,(H,32,33)/t22-/m0/s1
• InChIKey: BZVLEVSFCGYDAI-QFIPXVFZSA-N
• XLogP: 2.21
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid?

The IUPAC name of (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid (CID 122538752) is (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid?

The canonical SMILES for (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid is COC[C@H](NCCOc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1CCOCC1)C(=O)O.

What is the InChIKey of (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid?

The InChIKey is BZVLEVSFCGYDAI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-17-12-19(15-29(2)25(17)31)24-28-21-13-20(36-11-8-27-22(16-34-3)26(32)33)4-5-23(21)30(24)14-18-6-9-35-10-7-18/h4-5,12-13,15,18,22,27H,6-11,14,16H2,1-3H3,(H,32,33)/t22-/m0/s1.

What are the key properties of (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid?

(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid has a molecular weight of 498.58 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 122538752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).