tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate

C26H39N5O5 — CID 156860753

About tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate (PubChem CID 156860753) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate
• PubChem CID: 156860753
• Molecular Formula: C26H39N5O5
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.30
• IUPAC Name: tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate
• SMILES: CNC(=O)C(CCC=O)n1c(=O)n(C)c2cc(CCCN3CCN(C(=O)OC(C)(C)C)CC3)ccc21
• InChI: InChI=1S/C26H39N5O5/c1-26(2,3)36-25(35)30-15-13-29(14-16-30)12-6-8-19-10-11-20-22(18-19)28(5)24(34)31(20)21(9-7-17-32)23(33)27-4/h10-11,17-18,21H,6-9,12-16H2,1-5H3,(H,27,33)
• InChIKey: CKKCACFQPUAHEO-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate (CID 156860753) is tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate is CNC(=O)C(CCC=O)n1c(=O)n(C)c2cc(CCCN3CCN(C(=O)OC(C)(C)C)CC3)ccc21.

What is the InChIKey of tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate?

The InChIKey is CKKCACFQPUAHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-26(2,3)36-25(35)30-15-13-29(14-16-30)12-6-8-19-10-11-20-22(18-19)28(5)24(34)31(20)21(9-7-17-32)23(33)27-4/h10-11,17-18,21H,6-9,12-16H2,1-5H3,(H,27,33).

What are the key properties of tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 156860753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).