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

C34H35F3N4O5S — CID 123258436

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123258436) has the molecular formula C34H35F3N4O5S and a molecular weight of 668.74 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-5-(trifluoromethyl)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-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123258436
• Molecular Formula: C34H35F3N4O5S
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.23
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CCOc1cc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)C(=O)O)cc3)nc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H35F3N4O5S/c1-6-46-25-15-22(14-24(16-25)34(35,36)37)23-17-38-29(39-18-23)21-9-7-20(8-10-21)13-26(30(42)40-19(2)32(44)45)41-31(43)27-11-12-28(47-27)33(3,4)5/h7-12,14-19,26H,6,13H2,1-5H3,(H,40,42)(H,41,43)(H,44,45)
• InChIKey: VVZRGGAUZSDZGT-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-5-(trifluoromethyl)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-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123258436) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-5-(trifluoromethyl)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-5-(trifluoromethyl)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-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CCOc1cc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C)C(=O)O)cc3)nc2)cc(C(F)(F)F)c1.

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

The InChIKey is VVZRGGAUZSDZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O5S/c1-6-46-25-15-22(14-24(16-25)34(35,36)37)23-17-38-29(39-18-23)21-9-7-20(8-10-21)13-26(30(42)40-19(2)32(44)45)41-31(43)27-11-12-28(47-27)33(3,4)5/h7-12,14-19,26H,6,13H2,1-5H3,(H,40,42)(H,41,43)(H,44,45).

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 668.74 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123258436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).