2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C32H31Cl2N5O5 — CID 174029909

About 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 174029909) has the molecular formula C32H31Cl2N5O5 and a molecular weight of 636.54 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 174029909
• Molecular Formula: C32H31Cl2N5O5
• Molecular Weight: 636.54 g/mol
• Exact Mass: 635.17
• IUPAC Name: 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2C[C@](O)(Oc3cccc(COc4ccc(Cl)cc4Cl)c3)[C@@H]2C)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H31Cl2N5O5/c1-3-37-19-35-14-24(37)15-39-28-12-22(31(40)41)7-9-27(28)36-30(39)16-38-18-32(42,20(38)2)44-25-6-4-5-21(11-25)17-43-29-10-8-23(33)13-26(29)34/h4-14,19-20,42H,3,15-18H2,1-2H3,(H,40,41)/t20-,32-/m0/s1
• InChIKey: JDXKMXFTLZNRPK-WEZXKFLESA-N
• XLogP: 5.86
• TPSA: 114.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.54
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 174029909) is 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2C[C@](O)(Oc3cccc(COc4ccc(Cl)cc4Cl)c3)[C@@H]2C)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is JDXKMXFTLZNRPK-WEZXKFLESA-N. The full InChI is InChI=1S/C32H31Cl2N5O5/c1-3-37-19-35-14-24(37)15-39-28-12-22(31(40)41)7-9-27(28)36-30(39)16-38-18-32(42,20(38)2)44-25-6-4-5-21(11-25)17-43-29-10-8-23(33)13-26(29)34/h4-14,19-20,42H,3,15-18H2,1-2H3,(H,40,41)/t20-,32-/m0/s1.

What are the key properties of 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 636.54 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-3-hydroxy-2-methylazetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174029909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).