3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid

C27H37N5O5 — CID 155438486

About 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid

3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 155438486) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
• PubChem CID: 155438486
• Molecular Formula: C27H37N5O5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCC3CC4(CCN(C(=O)O)CC4)C3C(C)(C)C)c21
• InChI: InChI=1S/C27H37N5O5/c1-26(2,3)22-16(14-27(22)10-12-31(13-11-27)25(36)37)15-28-17-6-5-7-18-21(17)30(4)24(35)32(18)19-8-9-20(33)29-23(19)34/h5-7,16,19,22,28H,8-15H2,1-4H3,(H,36,37)(H,29,33,34)
• InChIKey: RXGQVWBUULNQAK-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 125.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid?

The IUPAC name of 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid (CID 155438486) is 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid?

The canonical SMILES for 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCC3CC4(CCN(C(=O)O)CC4)C3C(C)(C)C)c21.

What is the InChIKey of 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid?

The InChIKey is RXGQVWBUULNQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-26(2,3)22-16(14-27(22)10-12-31(13-11-27)25(36)37)15-28-17-6-5-7-18-21(17)30(4)24(35)32(18)19-8-9-20(33)29-23(19)34/h5-7,16,19,22,28H,8-15H2,1-4H3,(H,36,37)(H,29,33,34).

What are the key properties of 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid?

3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2-[[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 155438486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).