3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid

C24H23N7O3 — CID 164592503

About 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid

3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid (PubChem CID 164592503) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid
• PubChem CID: 164592503
• Molecular Formula: C24H23N7O3
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.19
• IUPAC Name: 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid
• SMILES: C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(C(=O)O)c1
• InChI: InChI=1S/C24H23N7O3/c1-15(16-5-3-7-18(11-16)24(33)34)28-23(32)17-6-4-8-19(12-17)26-13-21-29-30-22(31(21)2)20-9-10-25-14-27-20/h3-12,14-15,26H,13H2,1-2H3,(H,28,32)(H,33,34)/t15-/m1/s1
• InChIKey: RGHFRGBZQCXMOG-OAHLLOKOSA-N
• XLogP: 3.07
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid?

The IUPAC name of 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid (CID 164592503) is 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid?

The canonical SMILES for 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid?

The InChIKey is RGHFRGBZQCXMOG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-15(16-5-3-7-18(11-16)24(33)34)28-23(32)17-6-4-8-19(12-17)26-13-21-29-30-22(31(21)2)20-9-10-25-14-27-20/h3-12,14-15,26H,13H2,1-2H3,(H,28,32)(H,33,34)/t15-/m1/s1.

What are the key properties of 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid?

3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid has a molecular weight of 457.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 164592503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).