2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

C29H40N4O5 — CID 137282805

About 2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate (PubChem CID 137282805) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
• PubChem CID: 137282805
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: 2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
• SMILES: Cc1cc(-c2nc3cc(CN[C@H](C(=O)OCC(C)(C)C)[C@@H](C)O)ccc3n2CC2CCOCC2)c[nH]c1=O
• InChI: InChI=1S/C29H40N4O5/c1-18-12-22(15-31-27(18)35)26-32-23-13-21(6-7-24(23)33(26)16-20-8-10-37-11-9-20)14-30-25(19(2)34)28(36)38-17-29(3,4)5/h6-7,12-13,15,19-20,25,30,34H,8-11,14,16-17H2,1-5H3,(H,31,35)/t19-,25+/m1/s1
• InChIKey: VIYRYUOELVBUAE-CLOONOSVSA-N
• XLogP: 3.55
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate (CID 137282805) is 2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.

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

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

What is the InChIKey of 2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?

The InChIKey is VIYRYUOELVBUAE-CLOONOSVSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-18-12-22(15-31-27(18)35)26-32-23-13-21(6-7-24(23)33(26)16-20-8-10-37-11-9-20)14-30-25(19(2)34)28(36)38-17-29(3,4)5/h6-7,12-13,15,19-20,25,30,34H,8-11,14,16-17H2,1-5H3,(H,31,35)/t19-,25+/m1/s1.

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

2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate has a molecular weight of 524.66 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate is sourced from PubChem (CID 137282805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).