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

C22H26N8O4 — CID 164762804

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C22H26N8O4/c1-11(2)16(31)8-7-15(21(33)34)28-20(32)12-3-5-13(6-4-12)25-9-14-10-26-19-17(27-14)18(23)29-22(24)30-19/h3-6,10-11,15,25H,7-9H2,1-2H3,(H,28,32)(H,33,34)(H4,23,24,26,29,30)
InChIKeyWIKWZSMLCYFNLF-UHFFFAOYSA-N
MW466.50 g/mol
LogP1.38
Rot. Bonds10

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

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid (PubChem CID 164762804) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
PubChem CID164762804
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C22H26N8O4/c1-11(2)16(31)8-7-15(21(33)34)28-20(32)12-3-5-13(6-4-12)25-9-14-10-26-19-17(27-14)18(23)29-22(24)30-19/h3-6,10-11,15,25H,7-9H2,1-2H3,(H,28,32)(H,33,34)(H4,23,24,26,29,30)
InChIKeyWIKWZSMLCYFNLF-UHFFFAOYSA-N
XLogP1.38
TPSA199.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 167023354
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;5-fluoro-1H-pyrimidine-2,4-dione
CID 69344084
2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid
CID 10347394
(2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741043
2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid
CID 164741015
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane
CID 164952613

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid (CID 164762804) is 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid is CC(C)C(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid?
The InChIKey is WIKWZSMLCYFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O4/c1-11(2)16(31)8-7-15(21(33)34)28-20(32)12-3-5-13(6-4-12)25-9-14-10-26-19-17(27-14)18(23)29-22(24)30-19/h3-6,10-11,15,25H,7-9H2,1-2H3,(H,28,32)(H,33,34)(H4,23,24,26,29,30).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid has a molecular weight of 466.50 g/mol, XLogP of 1.38, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 164762804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).