3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid

C22H23Br2N5O4 — CID 70059541

About 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid

3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid (PubChem CID 70059541) has the molecular formula C22H23Br2N5O4 and a molecular weight of 581.27 g/mol. Its IUPAC name is 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
• PubChem CID: 70059541
• Molecular Formula: C22H23Br2N5O4
• Molecular Weight: 581.27 g/mol
• Exact Mass: 579.01
• IUPAC Name: 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
• SMILES: O=C(O)CCc1cc(Br)cc(Br)c1NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1
• InChI: InChI=1S/C22H23Br2N5O4/c23-15-9-13(5-6-19(31)32)20(17(24)11-15)29-18(30)12-27-21(33)14-3-1-4-16(10-14)28-22-25-7-2-8-26-22/h1,3-4,9-11H,2,5-8,12H2,(H,27,33)(H,29,30)(H,31,32)(H2,25,26,28)
• InChIKey: RDWASAHPVJZJTG-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 131.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.27
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?

The IUPAC name of 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid (CID 70059541) is 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid.

What is the SMILES notation for 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?

The canonical SMILES for 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1cc(Br)cc(Br)c1NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1.

What is the InChIKey of 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?

The InChIKey is RDWASAHPVJZJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N5O4/c23-15-9-13(5-6-19(31)32)20(17(24)11-15)29-18(30)12-27-21(33)14-3-1-4-16(10-14)28-22-25-7-2-8-26-22/h1,3-4,9-11H,2,5-8,12H2,(H,27,33)(H,29,30)(H,31,32)(H2,25,26,28).

What are the key properties of 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?

3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid has a molecular weight of 581.27 g/mol, XLogP of 3.36, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70059541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).