2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid

C36H54N8O5 — CID 21122585

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-49-30(45)22-21-29(35(47)48)41-34(46)26-17-19-28(20-18-26)44(2)25-27-24-39-33-31(40-27)32(37)42-36(38)43-33/h17-20,24,29H,3-16,21-23,25H2,1-2H3,(H,41,46)(H,47,48)(H4,37,38,39,42,43)
InChIKeyXDUJULXISLBYOW-UHFFFAOYSA-N
MW678.88 g/mol
LogP6.21
Rot. Bonds24

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid (PubChem CID 21122585) has the molecular formula C36H54N8O5 and a molecular weight of 678.88 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid
PubChem CID21122585
Molecular FormulaC36H54N8O5
Molecular Weight678.88 g/mol
Exact Mass678.42
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-49-30(45)22-21-29(35(47)48)41-34(46)26-17-19-28(20-18-26)44(2)25-27-24-39-33-31(40-27)32(37)42-36(38)43-33/h17-20,24,29H,3-16,21-23,25H2,1-2H3,(H,41,46)(H,47,48)(H4,37,38,39,42,43)
InChIKeyXDUJULXISLBYOW-UHFFFAOYSA-N
XLogP6.21
TPSA199.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid (CID 21122585) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid is CCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid?
The InChIKey is XDUJULXISLBYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-49-30(45)22-21-29(35(47)48)41-34(46)26-17-19-28(20-18-26)44(2)25-27-24-39-33-31(40-27)32(37)42-36(38)43-33/h17-20,24,29H,3-16,21-23,25H2,1-2H3,(H,41,46)(H,47,48)(H4,37,38,39,42,43).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid has a molecular weight of 678.88 g/mol, XLogP of 6.21, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hexadecoxy-5-oxopentanoic acid is sourced from PubChem (CID 21122585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).