5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C39H48N4O4S — CID 123212407

About 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 123212407) has the molecular formula C39H48N4O4S and a molecular weight of 668.90 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 123212407
• Molecular Formula: C39H48N4O4S
• Molecular Weight: 668.90 g/mol
• Exact Mass: 668.34
• IUPAC Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCC(O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C39H48N4O4S/c1-5-6-7-8-9-22-47-32-16-14-28(15-17-32)30-24-40-36(41-25-30)29-12-10-27(11-13-29)23-33(38(46)43-21-20-31(44)26-43)42-37(45)34-18-19-35(48-34)39(2,3)4/h10-19,24-25,31,33,44H,5-9,20-23,26H2,1-4H3,(H,42,45)
• InChIKey: DYBJRWPMTPEYMZ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.90
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 123212407) is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-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-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCC(O)C4)cc3)nc2)cc1.

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

The InChIKey is DYBJRWPMTPEYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O4S/c1-5-6-7-8-9-22-47-32-16-14-28(15-17-32)30-24-40-36(41-25-30)29-12-10-27(11-13-29)23-33(38(46)43-21-20-31(44)26-43)42-37(45)34-18-19-35(48-34)39(2,3)4/h10-19,24-25,31,33,44H,5-9,20-23,26H2,1-4H3,(H,42,45).

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

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 668.90 g/mol, XLogP of 7.45, 14 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-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123212407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).