4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

C28H22FN7O7 — CID 91450039

About 4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 91450039) has the molecular formula C28H22FN7O7 and a molecular weight of 587.52 g/mol. Its IUPAC name is 4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 91450039
• Molecular Formula: C28H22FN7O7
• Molecular Weight: 587.52 g/mol
• Exact Mass: 587.16
• IUPAC Name: 4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Nc3c(N)c(=O)c3=O)c2)nc2nc(O)cn12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H22FN7O7/c1-12(14-3-5-15(6-4-14)27(42)43)32-26(41)19-9-18(34-28-35-20(37)11-36(19)28)25(40)31-10-13-2-7-16(29)17(8-13)33-22-21(30)23(38)24(22)39/h2-9,11-12,33,37H,10,30H2,1H3,(H,31,40)(H,32,41)(H,42,43)/t12-/m0/s1
• InChIKey: XEPFWYLRXGJHER-LBPRGKRZSA-N
• XLogP: 1.62
• TPSA: 218.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (CID 91450039) is 4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Nc3c(N)c(=O)c3=O)c2)nc2nc(O)cn12)c1ccc(C(=O)O)cc1.

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

The InChIKey is XEPFWYLRXGJHER-LBPRGKRZSA-N. The full InChI is InChI=1S/C28H22FN7O7/c1-12(14-3-5-15(6-4-14)27(42)43)32-26(41)19-9-18(34-28-35-20(37)11-36(19)28)25(40)31-10-13-2-7-16(29)17(8-13)33-22-21(30)23(38)24(22)39/h2-9,11-12,33,37H,10,30H2,1H3,(H,31,40)(H,32,41)(H,42,43)/t12-/m0/s1.

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

4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 587.52 g/mol, XLogP of 1.62, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 91450039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).