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

C50H40N12O16 — CID 158844921

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

4-[(1R)-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 158844921) has the molecular formula C50H40N12O16 and a molecular weight of 1064.94 g/mol. Its IUPAC name is 4-[(1R)-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 158844921
• Molecular Formula: C50H40N12O16
• Molecular Weight: 1064.94 g/mol
• Exact Mass: 1064.27
• IUPAC Name: 4-[(1R)-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)n2c(=O)onc2n1)c1ccc(C(=O)O)cc1.C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2noc(=O)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/2C25H20N6O8/c1-12(14-4-6-15(7-5-14)22(34)35)27-20(32)16-10-18(31-23(28-16)29-39-25(31)37)21(33)26-11-13-3-8-19-17(9-13)30(2)24(36)38-19;1-12(14-4-6-15(7-5-14)22(34)35)27-21(33)18-10-16(28-23-29-39-25(37)31(18)23)20(32)26-11-13-3-8-19-17(9-13)30(2)24(36)38-19/h3-10,12H,11H2,1-2H3,(H,26,33)(H,27,32)(H,34,35);3-10,12H,11H2,1-2H3,(H,26,32)(H,27,33)(H,34,35)/t2*12-/m11/s1
• InChIKey: IYRXXGDWMJJRGC-FUKRVRFJSA-N
• XLogP: 2.49
• TPSA: 382.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.94
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (CID 158844921) is 4-[(1R)-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1R)-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)n2c(=O)onc2n1)c1ccc(C(=O)O)cc1.C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2noc(=O)n12)c1ccc(C(=O)O)cc1.

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

The InChIKey is IYRXXGDWMJJRGC-FUKRVRFJSA-N. The full InChI is InChI=1S/2C25H20N6O8/c1-12(14-4-6-15(7-5-14)22(34)35)27-20(32)16-10-18(31-23(28-16)29-39-25(31)37)21(33)26-11-13-3-8-19-17(9-13)30(2)24(36)38-19;1-12(14-4-6-15(7-5-14)22(34)35)27-21(33)18-10-16(28-23-29-39-25(37)31(18)23)20(32)26-11-13-3-8-19-17(9-13)30(2)24(36)38-19/h3-10,12H,11H2,1-2H3,(H,26,33)(H,27,32)(H,34,35);3-10,12H,11H2,1-2H3,(H,26,32)(H,27,33)(H,34,35)/t2*12-/m11/s1.

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

4-[(1R)-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 1064.94 g/mol, XLogP of 2.49, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 158844921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).