(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid

C22H24N6O4 — CID 157390870

IUPAC(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid
SMILESCC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C22H24N6O4/c1-12(29)2-6-15(21(31)32)10-17(30)14-7-3-13(4-8-14)5-9-16-11-25-20-18(26-16)19(23)27-22(24)28-20/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3,(H,31,32)(H4,23,24,25,27,28)/t15-/m1/s1
InChIKeyVONGXOKAHFZECX-OAHLLOKOSA-N
MW436.47 g/mol
LogP2.01
Rot. Bonds10

About (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid

(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid (PubChem CID 157390870) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid
PubChem CID157390870
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid
SMILESCC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIInChI=1S/C22H24N6O4/c1-12(29)2-6-15(21(31)32)10-17(30)14-7-3-13(4-8-14)5-9-16-11-25-20-18(26-16)19(23)27-22(24)28-20/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3,(H,31,32)(H4,23,24,25,27,28)/t15-/m1/s1
InChIKeyVONGXOKAHFZECX-OAHLLOKOSA-N
XLogP2.01
TPSA175.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 58102017
2-[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]-2-oxoethyl]pentanedioic acid
CID 15950455
(2R)-2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]-6-methyl-5-oxoheptanoic acid
CID 158915180
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid
CID 157384366
(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2R)-1-methoxy-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 157077021
(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid
CID 166938204
potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 144564588
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[2-[(6-methyl-5-methylideneheptan-2-yl)disulfanyl]ethylamino]-5-oxopentanoic acid
CID 158321993
2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid
CID 168967254
(2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid
CID 164741130
4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid
CID 12658994
5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid
CID 159041239

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid?
The IUPAC name of (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid (CID 157390870) is (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid.
What is the SMILES notation for (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid?
The canonical SMILES for (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid is CC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid?
The InChIKey is VONGXOKAHFZECX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-12(29)2-6-15(21(31)32)10-17(30)14-7-3-13(4-8-14)5-9-16-11-25-20-18(26-16)19(23)27-22(24)28-20/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3,(H,31,32)(H4,23,24,25,27,28)/t15-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid?
(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid has a molecular weight of 436.47 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid is sourced from PubChem (CID 157390870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).