5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide

C44H50N4O4S — CID 144758587

About 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 144758587) has the molecular formula C44H50N4O4S and a molecular weight of 730.98 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide
• PubChem CID: 144758587
• Molecular Formula: C44H50N4O4S
• Molecular Weight: 730.98 g/mol
• Exact Mass: 730.36
• IUPAC Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C=O)Cc4ccccc4)cc3)nc2)cc1
• InChI: InChI=1S/C44H50N4O4S/c1-5-6-7-8-12-25-52-37-21-19-33(20-22-37)35-28-45-41(46-29-35)34-17-15-32(16-18-34)27-38(48-43(51)39-23-24-40(53-39)44(2,3)4)42(50)47-36(30-49)26-31-13-10-9-11-14-31/h9-11,13-24,28-30,36,38H,5-8,12,25-27H2,1-4H3,(H,47,50)(H,48,51)
• InChIKey: VFMHEWKOPKAWBJ-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.98
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide (CID 144758587) is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C=O)Cc4ccccc4)cc3)nc2)cc1.

What is the InChIKey of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide?

The InChIKey is VFMHEWKOPKAWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O4S/c1-5-6-7-8-12-25-52-37-21-19-33(20-22-37)35-28-45-41(46-29-35)34-17-15-32(16-18-34)27-38(48-43(51)39-23-24-40(53-39)44(2,3)4)42(50)47-36(30-49)26-31-13-10-9-11-14-31/h9-11,13-24,28-30,36,38H,5-8,12,25-27H2,1-4H3,(H,47,50)(H,48,51).

What are the key properties of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide?

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 730.98 g/mol, XLogP of 8.79, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 144758587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).