3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

C49H50N10O10S — CID 135978037

About 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 135978037) has the molecular formula C49H50N10O10S and a molecular weight of 971.07 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 135978037
• Molecular Formula: C49H50N10O10S
• Molecular Weight: 971.07 g/mol
• Exact Mass: 970.34
• IUPAC Name: 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: Cc1cc(C(=O)NCCOCCNC(=O)C2CCCN2C(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
• InChI: InChI=1S/C49H50N10O10S/c1-29-25-32(26-30(2)42(29)69-48(64)40-35-9-3-5-11-37(35)58(21-8-24-70(65,66)67)38-12-6-4-10-36(38)40)44(60)51-18-22-68-23-19-52-45(61)39-13-7-20-59(39)47(63)31-14-16-33(17-15-31)53-27-34-28-54-43-41(55-34)46(62)57-49(50)56-43/h3-6,9-12,14-17,25-26,28,39H,7-8,13,18-24,27H2,1-2H3,(H6-,50,51,52,53,54,56,57,60,61,62,63,65,66,67)
• InChIKey: WGPAYCHDBLDJFD-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 284.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.07
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The IUPAC name of 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 135978037) is 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The canonical SMILES for 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is Cc1cc(C(=O)NCCOCCNC(=O)C2CCCN2C(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.

What is the InChIKey of 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is WGPAYCHDBLDJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N10O10S/c1-29-25-32(26-30(2)42(29)69-48(64)40-35-9-3-5-11-37(35)58(21-8-24-70(65,66)67)38-12-6-4-10-36(38)40)44(60)51-18-22-68-23-19-52-45(61)39-13-7-20-59(39)47(63)31-14-16-33(17-15-31)53-27-34-28-54-43-41(55-34)46(62)57-49(50)56-43/h3-6,9-12,14-17,25-26,28,39H,7-8,13,18-24,27H2,1-2H3,(H6-,50,51,52,53,54,56,57,60,61,62,63,65,66,67).

What are the key properties of 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 971.07 g/mol, XLogP of 3.44, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-[2-[[1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]pyrrolidine-2-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 135978037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).