2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid

C24H25ClN4O5 — CID 59655106

About 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid

2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid (PubChem CID 59655106) has the molecular formula C24H25ClN4O5 and a molecular weight of 484.94 g/mol. Its IUPAC name is 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid
• PubChem CID: 59655106
• Molecular Formula: C24H25ClN4O5
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.15
• IUPAC Name: 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid
• SMILES: Cc1cc(C(=O)N[C@@H](COCC(=O)O)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C24H25ClN4O5/c1-14-10-15(4-6-17(14)24(33)29-8-2-3-9-29)23(32)28-20(12-34-13-21(30)31)22-26-18-7-5-16(25)11-19(18)27-22/h4-7,10-11,20H,2-3,8-9,12-13H2,1H3,(H,26,27)(H,28,32)(H,30,31)/t20-/m0/s1
• InChIKey: JFWIYKPQLYIQSV-FQEVSTJZSA-N
• XLogP: 3.33
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid?

The IUPAC name of 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid (CID 59655106) is 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid.

What is the SMILES notation for 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid?

The canonical SMILES for 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid is Cc1cc(C(=O)N[C@@H](COCC(=O)O)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1.

What is the InChIKey of 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid?

The InChIKey is JFWIYKPQLYIQSV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25ClN4O5/c1-14-10-15(4-6-17(14)24(33)29-8-2-3-9-29)23(32)28-20(12-34-13-21(30)31)22-26-18-7-5-16(25)11-19(18)27-22/h4-7,10-11,20H,2-3,8-9,12-13H2,1H3,(H,26,27)(H,28,32)(H,30,31)/t20-/m0/s1.

What are the key properties of 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid?

2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid has a molecular weight of 484.94 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 59655106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).