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

C28H23N7O8 — CID 91552765

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

4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 91552765) has the molecular formula C28H23N7O8 and a molecular weight of 585.53 g/mol. Its IUPAC name is 4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 91552765
• Molecular Formula: C28H23N7O8
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.16
• IUPAC Name: 4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]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)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)nc2noc(=O)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H23N7O8/c1-13(16-5-7-17(8-6-16)26(40)41)32-25(39)19-10-18(33-27-34-43-28(42)35(19)27)24(38)31-12-15-4-2-3-14(9-15)11-30-21-20(29)22(36)23(21)37/h2-10,13,30H,11-12,29H2,1H3,(H,31,38)(H,32,39)(H,40,41)/t13-/m1/s1
• InChIKey: JVNPQYQGOXJISA-CYBMUJFWSA-N
• XLogP: 0.59
• TPSA: 228.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (CID 91552765) is 4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]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-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]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)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)nc2noc(=O)n12)c1ccc(C(=O)O)cc1.

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

The InChIKey is JVNPQYQGOXJISA-CYBMUJFWSA-N. The full InChI is InChI=1S/C28H23N7O8/c1-13(16-5-7-17(8-6-16)26(40)41)32-25(39)19-10-18(33-27-34-43-28(42)35(19)27)24(38)31-12-15-4-2-3-14(9-15)11-30-21-20(29)22(36)23(21)37/h2-10,13,30H,11-12,29H2,1H3,(H,31,38)(H,32,39)(H,40,41)/t13-/m1/s1.

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

4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 585.53 g/mol, XLogP of 0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 91552765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).