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

C34H35F3N4O6S — CID 123318298

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123318298) has the molecular formula C34H35F3N4O6S and a molecular weight of 684.74 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-4-(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-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123318298
• Molecular Formula: C34H35F3N4O6S
• Molecular Weight: 684.74 g/mol
• Exact Mass: 684.22
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-4-(trifluoromethoxy)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)ccc1OC(F)(F)F
• InChI: InChI=1S/C34H35F3N4O6S/c1-6-46-26-16-22(11-12-25(26)47-34(35,36)37)23-17-38-29(39-18-23)21-9-7-20(8-10-21)15-24(30(42)40-19(2)32(44)45)41-31(43)27-13-14-28(48-27)33(3,4)5/h7-14,16-19,24H,6,15H2,1-5H3,(H,40,42)(H,41,43)(H,44,45)
• InChIKey: COQRVIMGWDRBFR-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.74
LogP ≤ 5	6.40
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-4-(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-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123318298) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-4-(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-4-(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-4-(trifluoromethoxy)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)ccc1OC(F)(F)F.

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

The InChIKey is COQRVIMGWDRBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O6S/c1-6-46-26-16-22(11-12-25(26)47-34(35,36)37)23-17-38-29(39-18-23)21-9-7-20(8-10-21)15-24(30(42)40-19(2)32(44)45)41-31(43)27-13-14-28(48-27)33(3,4)5/h7-14,16-19,24H,6,15H2,1-5H3,(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-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 684.74 g/mol, XLogP of 6.40, 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-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123318298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).