tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate

C38H44N4O7 — CID 156562846

About tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate (PubChem CID 156562846) has the molecular formula C38H44N4O7 and a molecular weight of 668.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate
• PubChem CID: 156562846
• Molecular Formula: C38H44N4O7
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.32
• IUPAC Name: tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate
• SMILES: Cc1ccc(C(=O)OCc2ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3)cc2)c(C)c1
• InChI: InChI=1S/C38H44N4O7/c1-24-9-18-31(25(2)19-24)34(44)47-23-26-10-12-28(13-11-26)32(21-39-35(45)48-37(3,4)5)33(43)41-30-16-14-27(15-17-30)29-20-40-42(22-29)36(46)49-38(6,7)8/h9-20,22,32H,21,23H2,1-8H3,(H,39,45)(H,41,43)
• InChIKey: XZOBVYFWCGMPLC-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate (CID 156562846) is tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate is Cc1ccc(C(=O)OCc2ccc(C(CNC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3)cc2)c(C)c1.

What is the InChIKey of tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate?

The InChIKey is XZOBVYFWCGMPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O7/c1-24-9-18-31(25(2)19-24)34(44)47-23-26-10-12-28(13-11-26)32(21-39-35(45)48-37(3,4)5)33(43)41-30-16-14-27(15-17-30)29-20-40-42(22-29)36(46)49-38(6,7)8/h9-20,22,32H,21,23H2,1-8H3,(H,39,45)(H,41,43).

What are the key properties of tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate?

tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 668.79 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 156562846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).