2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid

C25H31N3O6 — CID 18318865

IUPAC2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
SMILESCN1C(=O)N(CCCC(C/C(=N/O)c2ccc3c4c(oc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C25H31N3O6/c1-25(2)23(31)28(24(32)27(25)3)12-6-7-16(22(29)30)13-19(26-33)15-10-11-18-17-8-4-5-9-20(17)34-21(18)14-15/h10-11,14,16,33H,4-9,12-13H2,1-3H3,(H,29,30)/b26-19-
InChIKeyNKBFSQXAPLDKBX-XHPQRKPJSA-N
MW469.54 g/mol
LogP4.03
Rot. Bonds8

About 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid

2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid (PubChem CID 18318865) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
PubChem CID18318865
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
SMILESCN1C(=O)N(CCCC(C/C(=N/O)c2ccc3c4c(oc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C25H31N3O6/c1-25(2)23(31)28(24(32)27(25)3)12-6-7-16(22(29)30)13-19(26-33)15-10-11-18-17-8-4-5-9-20(17)34-21(18)14-15/h10-11,14,16,33H,4-9,12-13H2,1-3H3,(H,29,30)/b26-19-
InChIKeyNKBFSQXAPLDKBX-XHPQRKPJSA-N
XLogP4.03
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?
The IUPAC name of 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid (CID 18318865) is 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid.
What is the SMILES notation for 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?
The canonical SMILES for 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid is CN1C(=O)N(CCCC(C/C(=N/O)c2ccc3c4c(oc3c2)CCCC4)C(=O)O)C(=O)C1(C)C.
What is the InChIKey of 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?
The InChIKey is NKBFSQXAPLDKBX-XHPQRKPJSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-25(2)23(31)28(24(32)27(25)3)12-6-7-16(22(29)30)13-19(26-33)15-10-11-18-17-8-4-5-9-20(17)34-21(18)14-15/h10-11,14,16,33H,4-9,12-13H2,1-3H3,(H,29,30)/b26-19-.
What are the key properties of 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?
2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid has a molecular weight of 469.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid is sourced from PubChem (CID 18318865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).