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

C55H56N10O11S — CID 135899056

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

3-[9-[4-[2-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 135899056) has the molecular formula C55H56N10O11S and a molecular weight of 1065.18 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 135899056
• Molecular Formula: C55H56N10O11S
• Molecular Weight: 1065.18 g/mol
• Exact Mass: 1064.39
• IUPAC Name: 3-[9-[4-[2-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: Cc1cc(C(=O)NCCOCCOCCNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
• InChI: InChI=1S/C55H56N10O11S/c1-34-29-38(30-35(2)48(34)76-54(70)46-41-13-6-8-15-44(41)65(23-10-28-77(71,72)73)45-16-9-7-14-42(45)46)50(66)57-21-24-74-26-27-75-25-22-58-52(68)43(31-36-11-4-3-5-12-36)62-51(67)37-17-19-39(20-18-37)59-32-40-33-60-49-47(61-40)53(69)64-55(56)63-49/h3-9,11-20,29-30,33,43H,10,21-28,31-32H2,1-2H3,(H7-,56,57,58,59,60,62,63,64,66,67,68,69,71,72,73)
• InChIKey: XSFKXLFSLPBCPQ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 302.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.18
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 3-[9-[4-[2-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 135899056) is 3-[9-[4-[2-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[9-[4-[2-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is Cc1cc(C(=O)NCCOCCOCCNC(=O)C(Cc2ccccc2)NC(=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-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is XSFKXLFSLPBCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56N10O11S/c1-34-29-38(30-35(2)48(34)76-54(70)46-41-13-6-8-15-44(41)65(23-10-28-77(71,72)73)45-16-9-7-14-42(45)46)50(66)57-21-24-74-26-27-75-25-22-58-52(68)43(31-36-11-4-3-5-12-36)62-51(67)37-17-19-39(20-18-37)59-32-40-33-60-49-47(61-40)53(69)64-55(56)63-49/h3-9,11-20,29-30,33,43H,10,21-28,31-32H2,1-2H3,(H7-,56,57,58,59,60,62,63,64,66,67,68,69,71,72,73).

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

3-[9-[4-[2-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 1065.18 g/mol, XLogP of 4.19, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 135899056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).