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

C35H37F3N4O6S — CID 123526299

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123526299) has the molecular formula C35H37F3N4O6S and a molecular weight of 698.76 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-propan-2-yloxy-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-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123526299
• Molecular Formula: C35H37F3N4O6S
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.24
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CC(C)Oc1cc(-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/C35H37F3N4O6S/c1-19(2)47-27-16-23(11-12-26(27)48-35(36,37)38)24-17-39-30(40-18-24)22-9-7-21(8-10-22)15-25(31(43)41-20(3)33(45)46)42-32(44)28-13-14-29(49-28)34(4,5)6/h7-14,16-20,25H,15H2,1-6H3,(H,41,43)(H,42,44)(H,45,46)
• InChIKey: PJZMDEXRMNESIO-UHFFFAOYSA-N
• XLogP: 6.79
• 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	698.76
LogP ≤ 5	6.79
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-propan-2-yloxy-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-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123526299) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(C)Oc1cc(-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-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is PJZMDEXRMNESIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N4O6S/c1-19(2)47-27-16-23(11-12-26(27)48-35(36,37)38)24-17-39-30(40-18-24)22-9-7-21(8-10-22)15-25(31(43)41-20(3)33(45)46)42-32(44)28-13-14-29(49-28)34(4,5)6/h7-14,16-20,25H,15H2,1-6H3,(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-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 698.76 g/mol, XLogP of 6.79, 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-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123526299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).