tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate

C27H39N5O5 — CID 164720239

About tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 164720239) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 164720239
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)C1
• InChI: InChI=1S/C27H39N5O5/c1-27(2,3)37-26(36)32-15-12-21(16-32)29-24(34)17-31-13-10-19(11-14-31)18-4-6-20(7-5-18)28-22-8-9-23(33)30-25(22)35/h4-7,19,21-22,28H,8-17H2,1-3H3,(H,29,34)(H,30,33,35)
• InChIKey: ASWAQUMAIREARF-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.21
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 tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate (CID 164720239) is tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)C1.

What is the InChIKey of tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is ASWAQUMAIREARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-27(2,3)37-26(36)32-15-12-21(16-32)29-24(34)17-31-13-10-19(11-14-31)18-4-6-20(7-5-18)28-22-8-9-23(33)30-25(22)35/h4-7,19,21-22,28H,8-17H2,1-3H3,(H,29,34)(H,30,33,35).

What are the key properties of tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164720239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).