2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid

C35H43N3O3S — CID 123235881

About 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid

2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 123235881) has the molecular formula C35H43N3O3S and a molecular weight of 585.81 g/mol. Its IUPAC name is 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• PubChem CID: 123235881
• Molecular Formula: C35H43N3O3S
• Molecular Weight: 585.81 g/mol
• Exact Mass: 585.30
• IUPAC Name: 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NCc4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C35H43N3O3S/c1-5-6-7-8-9-20-41-29-16-14-26(15-17-29)28-22-37-33(38-23-28)27-12-10-25(11-13-27)21-31(34(39)40)36-24-30-18-19-32(42-30)35(2,3)4/h10-19,22-23,31,36H,5-9,20-21,24H2,1-4H3,(H,39,40)
• InChIKey: IYPVXPKSXHNPMG-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.81
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid (CID 123235881) is 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NCc4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The InChIKey is IYPVXPKSXHNPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3S/c1-5-6-7-8-9-20-41-29-16-14-26(15-17-29)28-22-37-33(38-23-28)27-12-10-25(11-13-27)21-31(34(39)40)36-24-30-18-19-32(42-30)35(2,3)4/h10-19,22-23,31,36H,5-9,20-21,24H2,1-4H3,(H,39,40).

What are the key properties of 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 585.81 g/mol, XLogP of 8.30, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butylthiophen-2-yl)methylamino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 123235881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).