(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid

C22H24N6O5 — CID 157384366

IUPAC(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C22H24N6O5/c1-24-17(30)9-7-14(21(32)33)10-16(29)13-5-2-12(3-6-13)4-8-15-11-25-19-18(26-15)20(31)28-22(23)27-19/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,24,30)(H,32,33)(H3,23,25,27,28,31)/t14-/m1/s1
InChIKeyIXYDIBQQHGXRIJ-CQSZACIVSA-N
MW452.47 g/mol
LogP0.88
Rot. Bonds10

About (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid

(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid (PubChem CID 157384366) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid
PubChem CID157384366
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C22H24N6O5/c1-24-17(30)9-7-14(21(32)33)10-16(29)13-5-2-12(3-6-13)4-8-15-11-25-19-18(26-15)20(31)28-22(23)27-19/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,24,30)(H,32,33)(H3,23,25,27,28,31)/t14-/m1/s1
InChIKeyIXYDIBQQHGXRIJ-CQSZACIVSA-N
XLogP0.88
TPSA181.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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
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-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
CID 158453715
(2R)-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxohexanoic acid
CID 157390870
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
2-amino-6-(2-phenylethyl)-3H-pteridin-4-one
CID 135840208
6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
CID 158588014
4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)
CID 160888708
(2R)-5-[[(2R)-6-amino-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxohexan-2-yl]amino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-7-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;hydrochloride
CID 158341786
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid
CID 157231272
2-[3-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-3-oxopropyl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
CID 137282251
2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one
CID 137062302

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid (CID 157384366) is (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid is CNC(=O)CC[C@H](CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid?
The InChIKey is IXYDIBQQHGXRIJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-24-17(30)9-7-14(21(32)33)10-16(29)13-5-2-12(3-6-13)4-8-15-11-25-19-18(26-15)20(31)28-22(23)27-19/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,24,30)(H,32,33)(H3,23,25,27,28,31)/t14-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid?
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 452.47 g/mol, XLogP of 0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 157384366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).