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

C25H21N7O7 — CID 136648099

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

4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 136648099) has the molecular formula C25H21N7O7 and a molecular weight of 531.49 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 136648099
• Molecular Formula: C25H21N7O7
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.15
• IUPAC Name: 4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)n2nnc(O)c2n1)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H21N7O7/c1-12(14-4-6-15(7-5-14)24(36)37)27-21(33)16-10-18(32-20(28-16)23(35)29-30-32)22(34)26-11-13-3-8-19-17(9-13)31(2)25(38)39-19/h3-10,12,35H,11H2,1-2H3,(H,26,34)(H,27,33)(H,36,37)/t12-/m0/s1
• InChIKey: MKXFKQPEGZZJEY-LBPRGKRZSA-N
• XLogP: 1.39
• TPSA: 193.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (CID 136648099) is 4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)n2nnc(O)c2n1)c1ccc(C(=O)O)cc1.

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

The InChIKey is MKXFKQPEGZZJEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H21N7O7/c1-12(14-4-6-15(7-5-14)24(36)37)27-21(33)16-10-18(32-20(28-16)23(35)29-30-32)22(34)26-11-13-3-8-19-17(9-13)31(2)25(38)39-19/h3-10,12,35H,11H2,1-2H3,(H,26,34)(H,27,33)(H,36,37)/t12-/m0/s1.

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

4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 531.49 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-hydroxy-7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 136648099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).