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

C27H22N8O7 — CID 91219984

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

4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 91219984) has the molecular formula C27H22N8O7 and a molecular weight of 570.52 g/mol. Its IUPAC name is 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 91219984
• Molecular Formula: C27H22N8O7
• Molecular Weight: 570.52 g/mol
• Exact Mass: 570.16
• IUPAC Name: 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• SMILES: Nc1c(NCc2cccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nc4n[nH]c(=O)n34)c2)c(=O)c1=O
• InChI: InChI=1S/C27H22N8O7/c28-19-20(22(37)21(19)36)29-11-14-2-1-3-15(8-14)12-31-24(39)18-9-17(32-26-33-34-27(42)35(18)26)23(38)30-10-13-4-6-16(7-5-13)25(40)41/h1-9,29H,10-12,28H2,(H,30,38)(H,31,39)(H,34,42)(H,40,41)
• InChIKey: MCMIWKJLEOSCAH-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 230.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	-0.23
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-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 91219984) is 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is Nc1c(NCc2cccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nc4n[nH]c(=O)n34)c2)c(=O)c1=O.

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

The InChIKey is MCMIWKJLEOSCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O7/c28-19-20(22(37)21(19)36)29-11-14-2-1-3-15(8-14)12-31-24(39)18-9-17(32-26-33-34-27(42)35(18)26)23(38)30-10-13-4-6-16(7-5-13)25(40)41/h1-9,29H,10-12,28H2,(H,30,38)(H,31,39)(H,34,42)(H,40,41).

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

4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 570.52 g/mol, XLogP of -0.23, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 91219984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).