dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate

C26H36N2O7 — CID 174673224

About dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate

dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate (PubChem CID 174673224) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate
• PubChem CID: 174673224
• Molecular Formula: C26H36N2O7
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.25
• IUPAC Name: dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate
• SMILES: COC(=O)/C=C(/CCCCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC
• InChI: InChI=1S/C26H36N2O7/c1-26(2,3)35-25(32)28-16-14-27(15-17-28)23(30)20-12-10-19(11-13-20)8-6-7-9-21(24(31)34-5)18-22(29)33-4/h10-13,18H,6-9,14-17H2,1-5H3/b21-18-
• InChIKey: ZYLSUSLMWCKJGC-UZYVYHOESA-N
• XLogP: 3.36
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate?

The IUPAC name of dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate (CID 174673224) is dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate.

What is the SMILES notation for dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate?

The canonical SMILES for dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate is COC(=O)/C=C(/CCCCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC.

What is the InChIKey of dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate?

The InChIKey is ZYLSUSLMWCKJGC-UZYVYHOESA-N. The full InChI is InChI=1S/C26H36N2O7/c1-26(2,3)35-25(32)28-16-14-27(15-17-28)23(30)20-12-10-19(11-13-20)8-6-7-9-21(24(31)34-5)18-22(29)33-4/h10-13,18H,6-9,14-17H2,1-5H3/b21-18-.

What are the key properties of dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate?

dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate has a molecular weight of 488.58 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate is sourced from PubChem (CID 174673224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).