tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate

C25H43N5O7 — CID 75233904

About tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate (PubChem CID 75233904) has the molecular formula C25H43N5O7 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
• PubChem CID: 75233904
• Molecular Formula: C25H43N5O7
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.32
• IUPAC Name: tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
• SMILES: CN1CC(=O)N(C(CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1=O
• InChI: InChI=1S/C25H43N5O7/c1-24(2,3)36-22(34)26-11-9-8-10-18(30-17-19(31)27(7)16-20(30)32)21(33)28-12-14-29(15-13-28)23(35)37-25(4,5)6/h18H,8-17H2,1-7H3,(H,26,34)
• InChIKey: VIJIACWNJCRXEK-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate (CID 75233904) is tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate is CN1CC(=O)N(C(CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1=O.

What is the InChIKey of tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate?

The InChIKey is VIJIACWNJCRXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O7/c1-24(2,3)36-22(34)26-11-9-8-10-18(30-17-19(31)27(7)16-20(30)32)21(33)28-12-14-29(15-13-28)23(35)37-25(4,5)6/h18H,8-17H2,1-7H3,(H,26,34).

What are the key properties of tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate?

tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 75233904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).