4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

C25H21N7O6 — CID 90839054

About 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 90839054) has the molecular formula C25H21N7O6 and a molecular weight of 515.49 g/mol. Its IUPAC name is 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 90839054
• Molecular Formula: C25H21N7O6
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.16
• IUPAC Name: 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)nc4nc(=O)[nH]n34)ccc2o1
• InChI: InChI=1S/C25H21N7O6/c1-12(15-4-6-16(7-5-15)23(35)36)27-21(33)18-10-19(32-24(29-18)30-25(37)31-32)22(34)26-11-14-3-8-20-17(9-14)28-13(2)38-20/h3-10,12H,11H2,1-2H3,(H,26,34)(H,27,33)(H,31,37)(H,35,36)/t12-/m0/s1
• InChIKey: HEIMQJWMFJDRNH-LBPRGKRZSA-N
• XLogP: 1.99
• TPSA: 184.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (CID 90839054) is 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)nc4nc(=O)[nH]n34)ccc2o1.

What is the InChIKey of 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is HEIMQJWMFJDRNH-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H21N7O6/c1-12(15-4-6-16(7-5-15)23(35)36)27-21(33)18-10-19(32-24(29-18)30-25(37)31-32)22(34)26-11-14-3-8-20-17(9-14)28-13(2)38-20/h3-10,12H,11H2,1-2H3,(H,26,34)(H,27,33)(H,31,37)(H,35,36)/t12-/m0/s1.

What are the key properties of 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 515.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 90839054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).