2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid

C21H23N7O5 — CID 14503206

IUPAC2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESCC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C21H23N7O5/c1-10(14-9-24-18-16(25-14)17(22)27-21(23)28-18)8-11-2-4-12(5-3-11)19(31)26-13(20(32)33)6-7-15(29)30/h2-5,9-10,13H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
InChIKeySEJWECNFKLVVFC-UHFFFAOYSA-N
MW453.46 g/mol
LogP0.98
Rot. Bonds9

About 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid

2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid (PubChem CID 14503206) has the molecular formula C21H23N7O5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid
PubChem CID14503206
Molecular FormulaC21H23N7O5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESCC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C21H23N7O5/c1-10(14-9-24-18-16(25-14)17(22)27-21(23)28-18)8-11-2-4-12(5-3-11)19(31)26-13(20(32)33)6-7-15(29)30/h2-5,9-10,13H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)
InChIKeySEJWECNFKLVVFC-UHFFFAOYSA-N
XLogP0.98
TPSA207.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid (CID 14503206) is 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid is CC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1.
What is the InChIKey of 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
The InChIKey is SEJWECNFKLVVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O5/c1-10(14-9-24-18-16(25-14)17(22)27-21(23)28-18)8-11-2-4-12(5-3-11)19(31)26-13(20(32)33)6-7-15(29)30/h2-5,9-10,13H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28).
What are the key properties of 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid has a molecular weight of 453.46 g/mol, XLogP of 0.98, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 14503206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).