ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate

C26H39N3O7 — CID 67464030

About ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate (PubChem CID 67464030) has the molecular formula C26H39N3O7 and a molecular weight of 505.61 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 67464030
• Molecular Formula: C26H39N3O7
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.28
• IUPAC Name: ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H39N3O7/c1-8-34-24(33)29-15-13-28(14-16-29)21(30)20(27-23(32)36-26(5,6)7)17-18-9-11-19(12-10-18)22(31)35-25(2,3)4/h9-12,20H,8,13-17H2,1-7H3,(H,27,32)
• InChIKey: NHLJOWUYOYQEQW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate (CID 67464030) is ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(Cc2ccc(C(=O)OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate?

The InChIKey is NHLJOWUYOYQEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O7/c1-8-34-24(33)29-15-13-28(14-16-29)21(30)20(27-23(32)36-26(5,6)7)17-18-9-11-19(12-10-18)22(31)35-25(2,3)4/h9-12,20H,8,13-17H2,1-7H3,(H,27,32).

What are the key properties of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67464030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).