2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C31H31Cl2N7O5 — CID 164601701

About 2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601701) has the molecular formula C31H31Cl2N7O5 and a molecular weight of 652.54 g/mol. Its IUPAC name is 2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601701
• Molecular Formula: C31H31Cl2N7O5
• Molecular Weight: 652.54 g/mol
• Exact Mass: 651.18
• IUPAC Name: 2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCN(C(=O)c3cnc(COc4ccc(Cl)cc4Cl)o3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H31Cl2N7O5/c1-3-37-18-34-12-22(37)15-40-25-10-20(31(42)43)4-6-24(25)36-28(40)16-38-8-9-39(14-19(38)2)30(41)27-13-35-29(45-27)17-44-26-7-5-21(32)11-23(26)33/h4-7,10-13,18-19H,3,8-9,14-17H2,1-2H3,(H,42,43)/t19-/m0/s1
• InChIKey: PLCMMOPQBHWVED-IBGZPJMESA-N
• XLogP: 5.22
• TPSA: 131.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 164601701) is 2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCN(C(=O)c3cnc(COc4ccc(Cl)cc4Cl)o3)C[C@@H]2C)nc2ccc(C(=O)O)cc21.

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

The InChIKey is PLCMMOPQBHWVED-IBGZPJMESA-N. The full InChI is InChI=1S/C31H31Cl2N7O5/c1-3-37-18-34-12-22(37)15-40-25-10-20(31(42)43)4-6-24(25)36-28(40)16-38-8-9-39(14-19(38)2)30(41)27-13-35-29(45-27)17-44-26-7-5-21(32)11-23(26)33/h4-7,10-13,18-19H,3,8-9,14-17H2,1-2H3,(H,42,43)/t19-/m0/s1.

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

2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 652.54 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazole-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).