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

C28H33ClN4O5 — CID 11562920

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

tert-butyl 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetate (PubChem CID 11562920) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetate
• PubChem CID: 11562920
• Molecular Formula: C28H33ClN4O5
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.21
• IUPAC Name: tert-butyl 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetate
• SMILES: Cc1cc(C(=O)N[C@@H](COCC(=O)OC(C)(C)C)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C28H33ClN4O5/c1-17-13-18(7-9-20(17)27(36)33-11-5-6-12-33)26(35)32-23(15-37-16-24(34)38-28(2,3)4)25-30-21-10-8-19(29)14-22(21)31-25/h7-10,13-14,23H,5-6,11-12,15-16H2,1-4H3,(H,30,31)(H,32,35)/t23-/m0/s1
• InChIKey: YXBBWNRAGIDXKC-QHCPKHFHSA-N
• XLogP: 4.59
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetate (CID 11562920) is tert-butyl 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetate.

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

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

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

The InChIKey is YXBBWNRAGIDXKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-17-13-18(7-9-20(17)27(36)33-11-5-6-12-33)26(35)32-23(15-37-16-24(34)38-28(2,3)4)25-30-21-10-8-19(29)14-22(21)31-25/h7-10,13-14,23H,5-6,11-12,15-16H2,1-4H3,(H,30,31)(H,32,35)/t23-/m0/s1.

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

tert-butyl 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetate has a molecular weight of 541.05 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetate is sourced from PubChem (CID 11562920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).