tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane

C33H54FN5O6 — CID 177044299

About tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane (PubChem CID 177044299) has the molecular formula C33H54FN5O6 and a molecular weight of 635.82 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane
• PubChem CID: 177044299
• Molecular Formula: C33H54FN5O6
• Molecular Weight: 635.82 g/mol
• Exact Mass: 635.41
• IUPAC Name: tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane
• SMILES: CC.CC(C)(C)OC(=O)N1CCN(CCCCCCN(C(=O)OC(C)(C)C)c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
• InChI: InChI=1S/C31H48FN5O6.C2H6/c1-30(2,3)42-28(40)36-19-17-35(18-20-36)15-9-7-8-10-16-37(29(41)43-31(4,5)6)25-13-11-22(21-23(25)32)33-24-12-14-26(38)34-27(24)39;1-2/h11,13,21,24,33H,7-10,12,14-20H2,1-6H3,(H,34,38,39);1-2H3
• InChIKey: NRPXEMIPRQFVCZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.82
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane (CID 177044299) is tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN(CCCCCCN(C(=O)OC(C)(C)C)c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1.

What is the InChIKey of tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane?

The InChIKey is NRPXEMIPRQFVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FN5O6.C2H6/c1-30(2,3)42-28(40)36-19-17-35(18-20-36)15-9-7-8-10-16-37(29(41)43-31(4,5)6)25-13-11-22(21-23(25)32)33-24-12-14-26(38)34-27(24)39;1-2/h11,13,21,24,33H,7-10,12,14-20H2,1-6H3,(H,34,38,39);1-2H3.

What are the key properties of tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane?

tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane has a molecular weight of 635.82 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]hexyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 177044299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).