2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C36H34FN5O5S — CID 123724301

About 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123724301) has the molecular formula C36H34FN5O5S and a molecular weight of 667.76 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123724301
• Molecular Formula: C36H34FN5O5S
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.23
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccc(-c2ncc(-c3ccc(Oc4ccccc4F)nc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
• InChI: InChI=1S/C36H34FN5O5S/c1-21(35(45)46)41-33(43)27(42-34(44)29-14-15-30(48-29)36(2,3)4)17-22-9-11-23(12-10-22)32-39-19-25(20-40-32)24-13-16-31(38-18-24)47-28-8-6-5-7-26(28)37/h5-16,18-21,27H,17H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)
• InChIKey: AIXCXYDTSUIQAE-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 143.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	6.43
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-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123724301) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]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-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(-c2ncc(-c3ccc(Oc4ccccc4F)nc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O.

What is the InChIKey of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is AIXCXYDTSUIQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O5S/c1-21(35(45)46)41-33(43)27(42-34(44)29-14-15-30(48-29)36(2,3)4)17-22-9-11-23(12-10-22)32-39-19-25(20-40-32)24-13-16-31(38-18-24)47-28-8-6-5-7-26(28)37/h5-16,18-21,27H,17H2,1-4H3,(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-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 667.76 g/mol, XLogP of 6.43, 11 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-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123724301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).