(2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid

C20H20N8O5 — CID 11247965

IUPAC(2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc4c(c3)CN(C(CCC(=O)O)C(=O)O)C4=O)cnc2n1
InChIInChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)
InChIKeyNYPQVENKFXVRKJ-UHFFFAOYSA-N
MW452.43 g/mol
LogP0.47
Rot. Bonds8

About (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid

(2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid (PubChem CID 11247965) has the molecular formula C20H20N8O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
PubChem CID11247965
Molecular FormulaC20H20N8O5
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC Name(2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc4c(c3)CN(C(CCC(=O)O)C(=O)O)C4=O)cnc2n1
InChIInChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27)
InChIKeyNYPQVENKFXVRKJ-UHFFFAOYSA-N
XLogP0.47
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid (CID 11247965) is (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid is Nc1nc(N)c2nc(CNc3ccc4c(c3)CN(C(CCC(=O)O)C(=O)O)C4=O)cnc2n1.
What is the InChIKey of (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?
The InChIKey is NYPQVENKFXVRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O5/c21-16-15-17(27-20(22)26-16)24-7-11(25-15)6-23-10-1-2-12-9(5-10)8-28(18(12)31)13(19(32)33)3-4-14(29)30/h1-2,5,7,13,23H,3-4,6,8H2,(H,29,30)(H,32,33)(H4,21,22,24,26,27).
What are the key properties of (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid?
(2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid has a molecular weight of 452.43 g/mol, XLogP of 0.47, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[(2,4-diaminopteridin-6-yl)methylamino]-3-oxo-1H-isoindol-2-yl]pentanedioic acid is sourced from PubChem (CID 11247965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).