6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid

C22H25N3O7 — CID 123731747

IUPAC6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CNC(=O)C1NC(=O)C(c2ccco2)NC1=O
InChIInChI=1S/C22H25N3O7/c26-17(27)10-2-1-5-11-31-15-8-4-3-7-14(15)13-23-20(28)19-22(30)24-18(21(29)25-19)16-9-6-12-32-16/h3-4,6-9,12,18-19H,1-2,5,10-11,13H2,(H,23,28)(H,24,30)(H,25,29)(H,26,27)
InChIKeyNJHXYRLJNYEFRS-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.28
Rot. Bonds11

About 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 123731747) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID123731747
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CNC(=O)C1NC(=O)C(c2ccco2)NC1=O
InChIInChI=1S/C22H25N3O7/c26-17(27)10-2-1-5-11-31-15-8-4-3-7-14(15)13-23-20(28)19-22(30)24-18(21(29)25-19)16-9-6-12-32-16/h3-4,6-9,12,18-19H,1-2,5,10-11,13H2,(H,23,28)(H,24,30)(H,25,29)(H,26,27)
InChIKeyNJHXYRLJNYEFRS-UHFFFAOYSA-N
XLogP1.28
TPSA146.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 130304059
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 130304169
2-[[2-(3-phenylpropoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20989800
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 123930894
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
6-[2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]phenoxy]hexanoic acid
CID 123766633
6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270452
4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid
CID 20994233
6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid
CID 123514212

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid (CID 123731747) is 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1CNC(=O)C1NC(=O)C(c2ccco2)NC1=O.
What is the InChIKey of 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is NJHXYRLJNYEFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7/c26-17(27)10-2-1-5-11-31-15-8-4-3-7-14(15)13-23-20(28)19-22(30)24-18(21(29)25-19)16-9-6-12-32-16/h3-4,6-9,12,18-19H,1-2,5,10-11,13H2,(H,23,28)(H,24,30)(H,25,29)(H,26,27).
What are the key properties of 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 443.46 g/mol, XLogP of 1.28, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 123731747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).