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

C50H54N10O10S — CID 135978039

IUPAC3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
SMILESCc1cc(C(=O)NCCOCCNC(=O)C(CC(C)C)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C50H54N10O10S/c1-29(2)24-38(57-46(62)32-14-16-34(17-15-32)54-27-35-28-55-44-42(56-35)48(64)59-50(51)58-44)47(63)53-19-22-69-21-18-52-45(61)33-25-30(3)43(31(4)26-33)70-49(65)41-36-10-5-7-12-39(36)60(20-9-23-71(66,67)68)40-13-8-6-11-37(40)41/h5-8,10-17,25-26,28-29,38H,9,18-24,27H2,1-4H3,(H7-,51,52,53,54,55,57,58,59,61,62,63,64,66,67,68)
InChIKeyUDYGGALQOUFIOC-UHFFFAOYSA-N
MW987.11 g/mol
LogP3.98
Rot. Bonds21

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

3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 135978039) has the molecular formula C50H54N10O10S and a molecular weight of 987.11 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
PubChem CID135978039
Molecular FormulaC50H54N10O10S
Molecular Weight987.11 g/mol
Exact Mass986.37
IUPAC Name3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
SMILESCc1cc(C(=O)NCCOCCNC(=O)C(CC(C)C)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C50H54N10O10S/c1-29(2)24-38(57-46(62)32-14-16-34(17-15-32)54-27-35-28-55-44-42(56-35)48(64)59-50(51)58-44)47(63)53-19-22-69-21-18-52-45(61)33-25-30(3)43(31(4)26-33)70-49(65)41-36-10-5-7-12-39(36)60(20-9-23-71(66,67)68)40-13-8-6-11-37(40)41/h5-8,10-17,25-26,28-29,38H,9,18-24,27H2,1-4H3,(H7-,51,52,53,54,55,57,58,59,61,62,63,64,66,67,68)
InChIKeyUDYGGALQOUFIOC-UHFFFAOYSA-N
XLogP3.98
TPSA293.49 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.11
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]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-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The IUPAC name of 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 135978039) is 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]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-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The canonical SMILES for 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is Cc1cc(C(=O)NCCOCCNC(=O)C(CC(C)C)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-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
The InChIKey is UDYGGALQOUFIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N10O10S/c1-29(2)24-38(57-46(62)32-14-16-34(17-15-32)54-27-35-28-55-44-42(56-35)48(64)59-50(51)58-44)47(63)53-19-22-69-21-18-52-45(61)33-25-30(3)43(31(4)26-33)70-49(65)41-36-10-5-7-12-39(36)60(20-9-23-71(66,67)68)40-13-8-6-11-37(40)41/h5-8,10-17,25-26,28-29,38H,9,18-24,27H2,1-4H3,(H7-,51,52,53,54,55,57,58,59,61,62,63,64,66,67,68).
What are the key properties of 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?
3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 987.11 g/mol, XLogP of 3.98, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[2-[2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 135978039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).