cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C29H38N4O5 — CID 138606564

About cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 138606564) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• PubChem CID: 138606564
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• SMILES: Cc1cc(-c2nc3ccc(CN[C@@H](C(=O)OC4CCC4)[C@H](C)O)cc3n2C[C@H]2CCCOC2)cn(C)c1=O
• InChI: InChI=1S/C29H38N4O5/c1-18-12-22(16-32(3)28(18)35)27-31-24-10-9-20(13-25(24)33(27)15-21-6-5-11-37-17-21)14-30-26(19(2)34)29(36)38-23-7-4-8-23/h9-10,12-13,16,19,21,23,26,30,34H,4-8,11,14-15,17H2,1-3H3/t19-,21+,26+/m0/s1
• InChIKey: XBVGZFQCJRSWBR-JDRJUVJTSA-N
• XLogP: 3.07
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The IUPAC name of cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 138606564) is cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

What is the SMILES notation for cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The canonical SMILES for cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3ccc(CN[C@@H](C(=O)OC4CCC4)[C@H](C)O)cc3n2C[C@H]2CCCOC2)cn(C)c1=O.

What is the InChIKey of cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The InChIKey is XBVGZFQCJRSWBR-JDRJUVJTSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-18-12-22(16-32(3)28(18)35)27-31-24-10-9-20(13-25(24)33(27)15-21-6-5-11-37-17-21)14-30-26(19(2)34)29(36)38-23-7-4-8-23/h9-10,12-13,16,19,21,23,26,30,34H,4-8,11,14-15,17H2,1-3H3/t19-,21+,26+/m0/s1.

What are the key properties of cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 522.65 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 138606564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).