tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate

C33H48N6O5 — CID 177301873

About tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 177301873) has the molecular formula C33H48N6O5 and a molecular weight of 608.78 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 177301873
• Molecular Formula: C33H48N6O5
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.37
• IUPAC Name: tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC[C@H]1CN(Cc2ccc3c(c2)n(C2CC2)c(=O)n3C2CCC(=O)NC2=O)CCN1CC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H48N6O5/c1-5-24-21-35(16-17-37(24)20-22-12-14-36(15-13-22)32(43)44-33(2,3)4)19-23-6-9-26-28(18-23)38(25-7-8-25)31(42)39(26)27-10-11-29(40)34-30(27)41/h6,9,18,22,24-25,27H,5,7-8,10-17,19-21H2,1-4H3,(H,34,40,41)/t24-,27?/m0/s1
• InChIKey: JZWWNNRJBDQODJ-BXXZMZEQSA-N
• XLogP: 3.66
• TPSA: 109.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate (CID 177301873) is tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate is CC[C@H]1CN(Cc2ccc3c(c2)n(C2CC2)c(=O)n3C2CCC(=O)NC2=O)CCN1CC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is JZWWNNRJBDQODJ-BXXZMZEQSA-N. The full InChI is InChI=1S/C33H48N6O5/c1-5-24-21-35(16-17-37(24)20-22-12-14-36(15-13-22)32(43)44-33(2,3)4)19-23-6-9-26-28(18-23)38(25-7-8-25)31(42)39(26)27-10-11-29(40)34-30(27)41/h6,9,18,22,24-25,27H,5,7-8,10-17,19-21H2,1-4H3,(H,34,40,41)/t24-,27?/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 608.78 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-4-[[3-cyclopropyl-1-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]-2-ethylpiperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177301873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).