2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid

C24H27N7O5 — CID 123160353

IUPAC2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid
SMILESCC=CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H27N7O5/c1-2-3-4-15(11-16-12-27-21-19(28-16)20(25)30-24(26)31-21)13-5-7-14(8-6-13)22(34)29-17(23(35)36)9-10-18(32)33/h2-3,5-8,12,15,17H,4,9-11H2,1H3,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,27,30,31)
InChIKeyFFNOYJGCLSILPW-UHFFFAOYSA-N
MW493.52 g/mol
LogP1.92
Rot. Bonds11

About 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid

2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid (PubChem CID 123160353) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid
PubChem CID123160353
Molecular FormulaC24H27N7O5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Name2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid
SMILESCC=CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H27N7O5/c1-2-3-4-15(11-16-12-27-21-19(28-16)20(25)30-24(26)31-21)13-5-7-14(8-6-13)22(34)29-17(23(35)36)9-10-18(32)33/h2-3,5-8,12,15,17H,4,9-11H2,1H3,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,27,30,31)
InChIKeyFFNOYJGCLSILPW-UHFFFAOYSA-N
XLogP1.92
TPSA207.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2S)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
CID 23230419
(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 118201161
(4S)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165368592
(2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride
CID 174553506
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid (CID 123160353) is 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid is CC=CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid?
The InChIKey is FFNOYJGCLSILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-2-3-4-15(11-16-12-27-21-19(28-16)20(25)30-24(26)31-21)13-5-7-14(8-6-13)22(34)29-17(23(35)36)9-10-18(32)33/h2-3,5-8,12,15,17H,4,9-11H2,1H3,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,27,30,31).
What are the key properties of 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid?
2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 493.52 g/mol, XLogP of 1.92, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 123160353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).