3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride

C29H27ClN10O9 — CID 159733920

About 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride

3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (PubChem CID 159733920) has the molecular formula C29H27ClN10O9 and a molecular weight of 695.05 g/mol. Its IUPAC name is 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
• PubChem CID: 159733920
• Molecular Formula: C29H27ClN10O9
• Molecular Weight: 695.05 g/mol
• Exact Mass: 694.17
• IUPAC Name: 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
• SMILES: COC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3nc(C(N)=O)nc3n2)C(N)=O)cc1.Cl.NCc1cccc(Nc2c(N)c(=O)c2=O)c1
• InChI: InChI=1S/C18H15N7O7.C11H11N3O2.ClH/c1-32-17(31)8-4-2-7(3-5-8)11(12(19)26)22-15(28)9-6-10(16(29)30)25-18(21-9)23-14(24-25)13(20)27;12-5-6-2-1-3-7(4-6)14-9-8(13)10(15)11(9)16;/h2-6,11H,1H3,(H2,19,26)(H2,20,27)(H,22,28)(H,29,30);1-4,14H,5,12-13H2;1H/t11-;;/m1../s1
• InChIKey: WGPMOEKEZYTMBT-NVJADKKVSA-N
• XLogP: -0.85
• TPSA: 320.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.05
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?

The IUPAC name of 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (CID 159733920) is 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?

The canonical SMILES for 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is COC(=O)c1ccc([C@@H](NC(=O)c2cc(C(=O)O)n3nc(C(N)=O)nc3n2)C(N)=O)cc1.Cl.NCc1cccc(Nc2c(N)c(=O)c2=O)c1.

What is the InChIKey of 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?

The InChIKey is WGPMOEKEZYTMBT-NVJADKKVSA-N. The full InChI is InChI=1S/C18H15N7O7.C11H11N3O2.ClH/c1-32-17(31)8-4-2-7(3-5-8)11(12(19)26)22-15(28)9-6-10(16(29)30)25-18(21-9)23-14(24-25)13(20)27;12-5-6-2-1-3-7(4-6)14-9-8(13)10(15)11(9)16;/h2-6,11H,1H3,(H2,19,26)(H2,20,27)(H,22,28)(H,29,30);1-4,14H,5,12-13H2;1H/t11-;;/m1../s1.

What are the key properties of 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?

3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride has a molecular weight of 695.05 g/mol, XLogP of -0.85, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[3-(aminomethyl)anilino]cyclobut-3-ene-1,2-dione;5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 159733920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).