2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C32H34Cl2N6O4 — CID 164601777

About 2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601777) has the molecular formula C32H34Cl2N6O4 and a molecular weight of 637.57 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601777
• Molecular Formula: C32H34Cl2N6O4
• Molecular Weight: 637.57 g/mol
• Exact Mass: 636.20
• IUPAC Name: 2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CC[C@@H](Cc3cnc(COc4ccc(Cl)cc4Cl)o3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H34Cl2N6O4/c1-3-38-19-35-14-24(38)16-40-28-12-22(32(41)42)4-6-27(28)37-30(40)17-39-9-8-21(10-20(39)2)11-25-15-36-31(44-25)18-43-29-7-5-23(33)13-26(29)34/h4-7,12-15,19-21H,3,8-11,16-18H2,1-2H3,(H,41,42)/t20-,21+/m0/s1
• InChIKey: HDWZSZWLSJUCHJ-LEWJYISDSA-N
• XLogP: 6.72
• TPSA: 111.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.57
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 164601777) is 2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CC[C@@H](Cc3cnc(COc4ccc(Cl)cc4Cl)o3)C[C@@H]2C)nc2ccc(C(=O)O)cc21.

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

The InChIKey is HDWZSZWLSJUCHJ-LEWJYISDSA-N. The full InChI is InChI=1S/C32H34Cl2N6O4/c1-3-38-19-35-14-24(38)16-40-28-12-22(32(41)42)4-6-27(28)37-30(40)17-39-9-8-21(10-20(39)2)11-25-15-36-31(44-25)18-43-29-7-5-23(33)13-26(29)34/h4-7,12-15,19-21H,3,8-11,16-18H2,1-2H3,(H,41,42)/t20-,21+/m0/s1.

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

2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 637.57 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).