4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

C26H22N6O6 — CID 91481664

About 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 91481664) has the molecular formula C26H22N6O6 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 91481664
• Molecular Formula: C26H22N6O6
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.16
• IUPAC Name: 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H](C)c4ccc(C(=O)O)cc4)n4c(=O)[nH]cc4n3)ccc2o1
• InChI: InChI=1S/C26H22N6O6/c1-13(16-4-6-17(7-5-16)25(35)36)29-24(34)20-10-19(31-22-12-28-26(37)32(20)22)23(33)27-11-15-3-8-21-18(9-15)30-14(2)38-21/h3-10,12-13H,11H2,1-2H3,(H,27,33)(H,28,37)(H,29,34)(H,35,36)/t13-/m1/s1
• InChIKey: MYTHKMGHRXLQEH-CYBMUJFWSA-N
• XLogP: 2.59
• TPSA: 171.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (CID 91481664) is 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H](C)c4ccc(C(=O)O)cc4)n4c(=O)[nH]cc4n3)ccc2o1.

What is the InChIKey of 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is MYTHKMGHRXLQEH-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H22N6O6/c1-13(16-4-6-17(7-5-16)25(35)36)29-24(34)20-10-19(31-22-12-28-26(37)32(20)22)23(33)27-11-15-3-8-21-18(9-15)30-14(2)38-21/h3-10,12-13H,11H2,1-2H3,(H,27,33)(H,28,37)(H,29,34)(H,35,36)/t13-/m1/s1.

What are the key properties of 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 514.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 91481664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).