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

C37H36FN5O5S — CID 123789113

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123789113) has the molecular formula C37H36FN5O5S and a molecular weight of 681.79 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]propanoic 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]propanoic acid
• PubChem CID: 123789113
• Molecular Formula: C37H36FN5O5S
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.24
• 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]propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccc(-c2ncc(-c3cc(OCc4ccccc4)ncc3F)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
• InChI: InChI=1S/C37H36FN5O5S/c1-22(36(46)47)42-34(44)29(43-35(45)30-14-15-31(49-30)37(2,3)4)16-23-10-12-25(13-11-23)33-40-18-26(19-41-33)27-17-32(39-20-28(27)38)48-21-24-8-6-5-7-9-24/h5-15,17-20,22,29H,16,21H2,1-4H3,(H,42,44)(H,43,45)(H,46,47)
• InChIKey: JFUQARIIZLVOEW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 143.40 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	681.79
LogP ≤ 5	6.21
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]propanoic 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]propanoic acid (CID 123789113) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-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-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic 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]propanoic acid is CC(NC(=O)C(Cc1ccc(-c2ncc(-c3cc(OCc4ccccc4)ncc3F)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-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is JFUQARIIZLVOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O5S/c1-22(36(46)47)42-34(44)29(43-35(45)30-14-15-31(49-30)37(2,3)4)16-23-10-12-25(13-11-23)33-40-18-26(19-41-33)27-17-32(39-20-28(27)38)48-21-24-8-6-5-7-9-24/h5-15,17-20,22,29H,16,21H2,1-4H3,(H,42,44)(H,43,45)(H,46,47).

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]propanoic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-fluoro-2-phenylmethoxy-4-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 681.79 g/mol, XLogP of 6.21, 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]propanoic acid is sourced from PubChem (CID 123789113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).