2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate

C29H39N3O6 — CID 147933565

About 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate

2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate (PubChem CID 147933565) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate
• PubChem CID: 147933565
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate
• SMILES: Cc1cc(-c2nc3cc(CC[C@H](C(=O)OCC(C)C)[C@@H](C)O)ccc3n2CC2COCCO2)cn(C)c1=O
• InChI: InChI=1S/C29H39N3O6/c1-18(2)16-38-29(35)24(20(4)33)8-6-21-7-9-26-25(13-21)30-27(22-12-19(3)28(34)31(5)14-22)32(26)15-23-17-36-10-11-37-23/h7,9,12-14,18,20,23-24,33H,6,8,10-11,15-17H2,1-5H3/t20-,23?,24+/m1/s1
• InChIKey: IKIQCLMYKXRMBU-MCGLMZNDSA-N
• XLogP: 3.25
• TPSA: 104.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate?

The IUPAC name of 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate (CID 147933565) is 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate.

What is the SMILES notation for 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate?

The canonical SMILES for 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate is Cc1cc(-c2nc3cc(CC[C@H](C(=O)OCC(C)C)[C@@H](C)O)ccc3n2CC2COCCO2)cn(C)c1=O.

What is the InChIKey of 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate?

The InChIKey is IKIQCLMYKXRMBU-MCGLMZNDSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-18(2)16-38-29(35)24(20(4)33)8-6-21-7-9-26-25(13-21)30-27(22-12-19(3)28(34)31(5)14-22)32(26)15-23-17-36-10-11-37-23/h7,9,12-14,18,20,23-24,33H,6,8,10-11,15-17H2,1-5H3/t20-,23?,24+/m1/s1.

What are the key properties of 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate?

2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate has a molecular weight of 525.65 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate is sourced from PubChem (CID 147933565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).