tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate

C31H38N4O5S — CID 134518951

About tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate (PubChem CID 134518951) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate
• PubChem CID: 134518951
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NN(C(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C31H38N4O5S/c1-30(2,3)39-28(37)32-35(24-14-10-13-23(19-24)22-11-8-7-9-12-22)27(36)26-20-25(21-41-26)33-15-17-34(18-16-33)29(38)40-31(4,5)6/h7-14,19-21H,15-18H2,1-6H3,(H,32,37)
• InChIKey: DKLXQKAVQJHPNU-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate (CID 134518951) is tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NN(C(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1)c1cccc(-c2ccccc2)c1.

What is the InChIKey of tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate?

The InChIKey is DKLXQKAVQJHPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-30(2,3)39-28(37)32-35(24-14-10-13-23(19-24)22-11-8-7-9-12-22)27(36)26-20-25(21-41-26)33-15-17-34(18-16-33)29(38)40-31(4,5)6/h7-14,19-21H,15-18H2,1-6H3,(H,32,37).

What are the key properties of tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate has a molecular weight of 578.74 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134518951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).