tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate

C27H32ClN5O4 — CID 69311188

About tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate (PubChem CID 69311188) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate
• PubChem CID: 69311188
• Molecular Formula: C27H32ClN5O4
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.21
• IUPAC Name: tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate
• SMILES: Cc1cc(C(=O)NC(CNC(=O)OC(C)(C)C)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C27H32ClN5O4/c1-16-13-17(7-9-19(16)25(35)33-11-5-6-12-33)24(34)32-22(15-29-26(36)37-27(2,3)4)23-30-20-10-8-18(28)14-21(20)31-23/h7-10,13-14,22H,5-6,11-12,15H2,1-4H3,(H,29,36)(H,30,31)(H,32,34)
• InChIKey: PATQTWIMKLOUOF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate (CID 69311188) is tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate.

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

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

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

The InChIKey is PATQTWIMKLOUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-16-13-17(7-9-19(16)25(35)33-11-5-6-12-33)24(34)32-22(15-29-26(36)37-27(2,3)4)23-30-20-10-8-18(28)14-21(20)31-23/h7-10,13-14,22H,5-6,11-12,15H2,1-4H3,(H,29,36)(H,30,31)(H,32,34).

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

tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate has a molecular weight of 526.04 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 69311188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).