2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C27H39N5O4 — CID 137282828

About 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 137282828) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• PubChem CID: 137282828
• Molecular Formula: C27H39N5O4
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.30
• IUPAC Name: 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• SMILES: Cc1cc(-c2nc3cc(CN[C@H](C(=O)OCC(C)(C)C)[C@@H](C)O)ccc3n2CCN(C)C)c[nH]c1=O
• InChI: InChI=1S/C27H39N5O4/c1-17-12-20(15-29-25(17)34)24-30-21-13-19(8-9-22(21)32(24)11-10-31(6)7)14-28-23(18(2)33)26(35)36-16-27(3,4)5/h8-9,12-13,15,18,23,28,33H,10-11,14,16H2,1-7H3,(H,29,34)/t18-,23+/m1/s1
• InChIKey: JEUCFVVGCOXFOW-JPYJTQIMSA-N
• XLogP: 2.69
• TPSA: 112.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The IUPAC name of 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 137282828) is 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3cc(CN[C@H](C(=O)OCC(C)(C)C)[C@@H](C)O)ccc3n2CCN(C)C)c[nH]c1=O.

What is the InChIKey of 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The InChIKey is JEUCFVVGCOXFOW-JPYJTQIMSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-17-12-20(15-29-25(17)34)24-30-21-13-19(8-9-22(21)32(24)11-10-31(6)7)14-28-23(18(2)33)26(35)36-16-27(3,4)5/h8-9,12-13,15,18,23,28,33H,10-11,14,16H2,1-7H3,(H,29,34)/t18-,23+/m1/s1.

What are the key properties of 2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

2,2-dimethylpropyl (2S,3R)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 497.64 g/mol, XLogP of 2.69, 10 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)-2-[[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 137282828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).