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

C27H19FN8O9 — CID 91337161

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

4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 91337161) has the molecular formula C27H19FN8O9 and a molecular weight of 618.49 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid
• PubChem CID: 91337161
• Molecular Formula: C27H19FN8O9
• Molecular Weight: 618.49 g/mol
• Exact Mass: 618.13
• IUPAC Name: 4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid
• SMILES: NC(=O)[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Nc3c(N)c(=O)c3=O)c2)nc2noc(=O)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H19FN8O9/c28-13-6-1-10(7-14(13)32-19-17(29)20(37)21(19)38)9-31-23(40)15-8-16(36-26(33-15)35-45-27(36)44)24(41)34-18(22(30)39)11-2-4-12(5-3-11)25(42)43/h1-8,18,32H,9,29H2,(H2,30,39)(H,31,40)(H,34,41)(H,42,43)/t18-/m1/s1
• InChIKey: QJIAOONGZIOYAN-GOSISDBHSA-N
• XLogP: -0.67
• TPSA: 271.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid (CID 91337161) is 4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid.

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

The canonical SMILES for 4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid is NC(=O)[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Nc3c(N)c(=O)c3=O)c2)nc2noc(=O)n12)c1ccc(C(=O)O)cc1.

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

The InChIKey is QJIAOONGZIOYAN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H19FN8O9/c28-13-6-1-10(7-14(13)32-19-17(29)20(37)21(19)38)9-31-23(40)15-8-16(36-26(33-15)35-45-27(36)44)24(41)34-18(22(30)39)11-2-4-12(5-3-11)25(42)43/h1-8,18,32H,9,29H2,(H2,30,39)(H,31,40)(H,34,41)(H,42,43)/t18-/m1/s1.

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

4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 618.49 g/mol, XLogP of -0.67, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-amino-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 91337161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).