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

C28H24N8O6 — CID 91551879

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

4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 91551879) has the molecular formula C28H24N8O6 and a molecular weight of 568.55 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 91551879
• Molecular Formula: C28H24N8O6
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.18
• IUPAC Name: 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(C(=O)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)nc2cnnn12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H24N8O6/c1-14(17-5-7-18(8-6-17)28(41)42)33-27(40)20-10-19(34-21-13-32-35-36(20)21)26(39)31-12-16-4-2-3-15(9-16)11-30-23-22(29)24(37)25(23)38/h2-10,13-14,30H,11-12,29H2,1H3,(H,31,39)(H,33,40)(H,41,42)/t14-/m0/s1
• InChIKey: LNHXNHWJOOIJJN-AWEZNQCLSA-N
• XLogP: 1.03
• TPSA: 210.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
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-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (CID 91551879) is 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)nc2cnnn12)c1ccc(C(=O)O)cc1.

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

The InChIKey is LNHXNHWJOOIJJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H24N8O6/c1-14(17-5-7-18(8-6-17)28(41)42)33-27(40)20-10-19(34-21-13-32-35-36(20)21)26(39)31-12-16-4-2-3-15(9-16)11-30-23-22(29)24(37)25(23)38/h2-10,13-14,30H,11-12,29H2,1H3,(H,31,39)(H,33,40)(H,41,42)/t14-/m0/s1.

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

4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 568.55 g/mol, XLogP of 1.03, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 91551879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).