3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

C49H51N11O11S — CID 135978035

IUPAC3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
SMILESCc1cc(C(=O)NCCOCCNC(=O)C(CCC(N)=O)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C49H51N11O11S/c1-28-24-31(25-29(2)42(28)71-48(66)40-34-8-3-5-10-37(34)60(20-7-23-72(67,68)69)38-11-6-4-9-35(38)40)44(62)52-18-21-70-22-19-53-46(64)36(16-17-39(50)61)57-45(63)30-12-14-32(15-13-30)54-26-33-27-55-43-41(56-33)47(65)59-49(51)58-43/h3-6,8-15,24-25,27,36H,7,16-23,26H2,1-2H3,(H9-,50,51,52,53,54,55,57,58,59,61,62,63,64,65,67,68,69)
InChIKeyFFCNOFXPFOXRIJ-UHFFFAOYSA-N
MW1002.08 g/mol
LogP2.20
Rot. Bonds22

About 3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 135978035) has the molecular formula C49H51N11O11S and a molecular weight of 1002.08 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
PubChem CID135978035
Molecular FormulaC49H51N11O11S
Molecular Weight1002.08 g/mol
Exact Mass1001.35
IUPAC Name3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
SMILESCc1cc(C(=O)NCCOCCNC(=O)C(CCC(N)=O)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C49H51N11O11S/c1-28-24-31(25-29(2)42(28)71-48(66)40-34-8-3-5-10-37(34)60(20-7-23-72(67,68)69)38-11-6-4-9-35(38)40)44(62)52-18-21-70-22-19-53-46(64)36(16-17-39(50)61)57-45(63)30-12-14-32(15-13-30)54-26-33-27-55-43-41(56-33)47(65)59-49(51)58-43/h3-6,8-15,24-25,27,36H,7,16-23,26H2,1-2H3,(H9-,50,51,52,53,54,55,57,58,59,61,62,63,64,65,67,68,69)
InChIKeyFFCNOFXPFOXRIJ-UHFFFAOYSA-N
XLogP2.20
TPSA336.58 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.08
LogP ≤ 52.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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'}

Analyze 3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The IUPAC name of 3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 135978035) is 3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]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-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The canonical SMILES for 3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is Cc1cc(C(=O)NCCOCCNC(=O)C(CCC(N)=O)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-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The InChIKey is FFCNOFXPFOXRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N11O11S/c1-28-24-31(25-29(2)42(28)71-48(66)40-34-8-3-5-10-37(34)60(20-7-23-72(67,68)69)38-11-6-4-9-35(38)40)44(62)52-18-21-70-22-19-53-46(64)36(16-17-39(50)61)57-45(63)30-12-14-32(15-13-30)54-26-33-27-55-43-41(56-33)47(65)59-49(51)58-43/h3-6,8-15,24-25,27,36H,7,16-23,26H2,1-2H3,(H9-,50,51,52,53,54,55,57,58,59,61,62,63,64,65,67,68,69).
What are the key properties of 3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 1002.08 g/mol, XLogP of 2.20, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[2-[2-[[5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 135978035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).