3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid

C27H32N4O6S — CID 15453302

About 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid

3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid (PubChem CID 15453302) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 15453302
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
• SMILES: CC(C)c1ccc(S(=O)(=O)NC(Cc2cc3cc(CCC(=O)NC4=NCCCN4)ccc3o2)C(=O)O)cc1
• InChI: InChI=1S/C27H32N4O6S/c1-17(2)19-6-8-22(9-7-19)38(35,36)31-23(26(33)34)16-21-15-20-14-18(4-10-24(20)37-21)5-11-25(32)30-27-28-12-3-13-29-27/h4,6-10,14-15,17,23,31H,3,5,11-13,16H2,1-2H3,(H,33,34)(H2,28,29,30,32)
• InChIKey: DNMJVZAQFZGSJN-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 150.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid (CID 15453302) is 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid is CC(C)c1ccc(S(=O)(=O)NC(Cc2cc3cc(CCC(=O)NC4=NCCCN4)ccc3o2)C(=O)O)cc1.

What is the InChIKey of 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid?

The InChIKey is DNMJVZAQFZGSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-17(2)19-6-8-22(9-7-19)38(35,36)31-23(26(33)34)16-21-15-20-14-18(4-10-24(20)37-21)5-11-25(32)30-27-28-12-3-13-29-27/h4,6-10,14-15,17,23,31H,3,5,11-13,16H2,1-2H3,(H,33,34)(H2,28,29,30,32).

What are the key properties of 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid?

3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid has a molecular weight of 540.64 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 15453302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).