(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid

C27H34N4O5 — CID 137313803

About (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid

(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid (PubChem CID 137313803) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid
• PubChem CID: 137313803
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid
• SMILES: Cc1cc(-c2nc3cc(CN[C@H](C(=O)O)C4CCOCC4)ccc3n2CC2CCOCC2)c[nH]c1=O
• InChI: InChI=1S/C27H34N4O5/c1-17-12-21(15-29-26(17)32)25-30-22-13-19(14-28-24(27(33)34)20-6-10-36-11-7-20)2-3-23(22)31(25)16-18-4-8-35-9-5-18/h2-3,12-13,15,18,20,24,28H,4-11,14,16H2,1H3,(H,29,32)(H,33,34)/t24-/m0/s1
• InChIKey: UKXFCPGRFVYAKL-DEOSSOPVSA-N
• XLogP: 3.10
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid (CID 137313803) is (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid.

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

The canonical SMILES for (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid is Cc1cc(-c2nc3cc(CN[C@H](C(=O)O)C4CCOCC4)ccc3n2CC2CCOCC2)c[nH]c1=O.

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

The InChIKey is UKXFCPGRFVYAKL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-17-12-21(15-29-26(17)32)25-30-22-13-19(14-28-24(27(33)34)20-6-10-36-11-7-20)2-3-23(22)31(25)16-18-4-8-35-9-5-18/h2-3,12-13,15,18,20,24,28H,4-11,14,16H2,1H3,(H,29,32)(H,33,34)/t24-/m0/s1.

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

(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid has a molecular weight of 494.59 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 137313803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).