2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C34H34F4N4O6S — CID 123953371

About 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123953371) has the molecular formula C34H34F4N4O6S and a molecular weight of 702.73 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123953371
• Molecular Formula: C34H34F4N4O6S
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.21
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CCOc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)C(=O)O)cc3)nc2)c1F
• InChI: InChI=1S/C34H34F4N4O6S/c1-6-47-25-15-22(48-34(36,37)38)14-23(28(25)35)21-16-39-29(40-17-21)20-9-7-19(8-10-20)13-24(30(43)41-18(2)32(45)46)42-31(44)26-11-12-27(49-26)33(3,4)5/h7-12,14-18,24H,6,13H2,1-5H3,(H,41,43)(H,42,44)(H,45,46)
• InChIKey: ZYOWPWHRKLYVFP-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123953371) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CCOc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)C(=O)O)cc3)nc2)c1F.

What is the InChIKey of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is ZYOWPWHRKLYVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N4O6S/c1-6-47-25-15-22(48-34(36,37)38)14-23(28(25)35)21-16-39-29(40-17-21)20-9-7-19(8-10-20)13-24(30(43)41-18(2)32(45)46)42-31(44)26-11-12-27(49-26)33(3,4)5/h7-12,14-18,24H,6,13H2,1-5H3,(H,41,43)(H,42,44)(H,45,46).

What are the key properties of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 702.73 g/mol, XLogP of 6.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123953371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).