(2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid

C27H35N3O4 — CID 161154924

About (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid

(2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid (PubChem CID 161154924) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid
• PubChem CID: 161154924
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid
• SMILES: Cc1cc(-c2nc3cc(CC[C@H](C(=O)O)C(C)(C)C)ccc3n2CC2CCOCC2)c[nH]c1=O
• InChI: InChI=1S/C27H35N3O4/c1-17-13-20(15-28-25(17)31)24-29-22-14-18(5-7-21(26(32)33)27(2,3)4)6-8-23(22)30(24)16-19-9-11-34-12-10-19/h6,8,13-15,19,21H,5,7,9-12,16H2,1-4H3,(H,28,31)(H,32,33)/t21-/m1/s1
• InChIKey: UPECZQYKRPMENB-OAQYLSRUSA-N
• XLogP: 4.81
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid?

The IUPAC name of (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid (CID 161154924) is (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid.

What is the SMILES notation for (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid?

The canonical SMILES for (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid is Cc1cc(-c2nc3cc(CC[C@H](C(=O)O)C(C)(C)C)ccc3n2CC2CCOCC2)c[nH]c1=O.

What is the InChIKey of (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid?

The InChIKey is UPECZQYKRPMENB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-17-13-20(15-28-25(17)31)24-29-22-14-18(5-7-21(26(32)33)27(2,3)4)6-8-23(22)30(24)16-19-9-11-34-12-10-19/h6,8,13-15,19,21H,5,7,9-12,16H2,1-4H3,(H,28,31)(H,32,33)/t21-/m1/s1.

What are the key properties of (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid?

(2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid has a molecular weight of 465.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid is sourced from PubChem (CID 161154924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).