2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid

C22H20F2N4O6 — CID 139233598

IUPAC2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid
SMILESCOc1c(F)c(NCc2cnc3ccccc3n2)cc(F)c1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H20F2N4O6/c1-34-20-18(21(31)28-15(22(32)33)6-7-17(29)30)12(23)8-16(19(20)24)26-10-11-9-25-13-4-2-3-5-14(13)27-11/h2-5,8-9,15,26H,6-7,10H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyGVZAPCMOBAYNON-UHFFFAOYSA-N
MW474.42 g/mol
LogP2.58
Rot. Bonds10

About 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid

2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid (PubChem CID 139233598) has the molecular formula C22H20F2N4O6 and a molecular weight of 474.42 g/mol. Its IUPAC name is 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid
PubChem CID139233598
Molecular FormulaC22H20F2N4O6
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Name2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid
SMILESCOc1c(F)c(NCc2cnc3ccccc3n2)cc(F)c1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H20F2N4O6/c1-34-20-18(21(31)28-15(22(32)33)6-7-17(29)30)12(23)8-16(19(20)24)26-10-11-9-25-13-4-2-3-5-14(13)27-11/h2-5,8-9,15,26H,6-7,10H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyGVZAPCMOBAYNON-UHFFFAOYSA-N
XLogP2.58
TPSA150.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid (CID 139233598) is 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid is COc1c(F)c(NCc2cnc3ccccc3n2)cc(F)c1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid?
The InChIKey is GVZAPCMOBAYNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O6/c1-34-20-18(21(31)28-15(22(32)33)6-7-17(29)30)12(23)8-16(19(20)24)26-10-11-9-25-13-4-2-3-5-14(13)27-11/h2-5,8-9,15,26H,6-7,10H2,1H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid?
2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid has a molecular weight of 474.42 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,6-difluoro-2-methoxy-4-(quinoxalin-2-ylmethylamino)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 139233598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).