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

C37H42N4O7 — CID 156562828

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

tert-butyl 4-[4-[[2-[4-(2,4-dimethylbenzoyl)oxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate (PubChem CID 156562828) has the molecular formula C37H42N4O7 and a molecular weight of 654.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[4-(2,4-dimethylbenzoyl)oxyphenyl]-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)oxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate
• PubChem CID: 156562828
• Molecular Formula: C37H42N4O7
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.31
• IUPAC Name: tert-butyl 4-[4-[[2-[4-(2,4-dimethylbenzoyl)oxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate
• SMILES: Cc1ccc(C(=O)Oc2ccc(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/C37H42N4O7/c1-23-9-18-30(24(2)19-23)33(43)46-29-16-12-26(13-17-29)31(21-38-34(44)47-36(3,4)5)32(42)40-28-14-10-25(11-15-28)27-20-39-41(22-27)35(45)48-37(6,7)8/h9-20,22,31H,21H2,1-8H3,(H,38,44)(H,40,42)
• InChIKey: ZEMGLMMDRJQQCM-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[4-(2,4-dimethylbenzoyl)oxyphenyl]-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)oxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate (CID 156562828) is tert-butyl 4-[4-[[2-[4-(2,4-dimethylbenzoyl)oxyphenyl]-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)oxyphenyl]-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)oxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate is Cc1ccc(C(=O)Oc2ccc(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)oxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate?

The InChIKey is ZEMGLMMDRJQQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O7/c1-23-9-18-30(24(2)19-23)33(43)46-29-16-12-26(13-17-29)31(21-38-34(44)47-36(3,4)5)32(42)40-28-14-10-25(11-15-28)27-20-39-41(22-27)35(45)48-37(6,7)8/h9-20,22,31H,21H2,1-8H3,(H,38,44)(H,40,42).

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

tert-butyl 4-[4-[[2-[4-(2,4-dimethylbenzoyl)oxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 654.76 g/mol, XLogP of 7.42, 8 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)oxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 156562828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).