2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid

C36H34FN5O5S — CID 144758490

About 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid (PubChem CID 144758490) 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-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid
• PubChem CID: 144758490
• 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-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid
• SMILES: CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4cc(OCc5ccccc5)ncc4F)cn3)cc2)C(=O)NCC(=O)O)s1
• InChI: InChI=1S/C36H34FN5O5S/c1-36(2,3)30-14-13-29(48-30)35(46)42-28(34(45)41-20-32(43)44)15-22-9-11-24(12-10-22)33-39-17-25(18-40-33)26-16-31(38-19-27(26)37)47-21-23-7-5-4-6-8-23/h4-14,16-19,28H,15,20-21H2,1-3H3,(H,41,45)(H,42,46)(H,43,44)
• InChIKey: XAVUQVYGPRIAEX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 143.40 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	667.76
LogP ≤ 5	5.82
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-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid (CID 144758490) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4cc(OCc5ccccc5)ncc4F)cn3)cc2)C(=O)NCC(=O)O)s1.

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

The InChIKey is XAVUQVYGPRIAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O5S/c1-36(2,3)30-14-13-29(48-30)35(46)42-28(34(45)41-20-32(43)44)15-22-9-11-24(12-10-22)33-39-17-25(18-40-33)26-16-31(38-19-27(26)37)47-21-23-7-5-4-6-8-23/h4-14,16-19,28H,15,20-21H2,1-3H3,(H,41,45)(H,42,46)(H,43,44).

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid has a molecular weight of 667.76 g/mol, XLogP of 5.82, 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-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid is sourced from PubChem (CID 144758490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).