3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C28H24N2O8Se2 — CID 155557163

IUPAC3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc([Se][Se]c2ccc(NC(=O)C3C4C=CC(O4)C3C(=O)O)cc2)cc1
InChIInChI=1S/C28H24N2O8Se2/c31-25(21-17-9-11-19(37-17)23(21)27(33)34)29-13-1-5-15(6-2-13)39-40-16-7-3-14(4-8-16)30-26(32)22-18-10-12-20(38-18)24(22)28(35)36/h1-12,17-24H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyWEEDENGMGAYZLD-UHFFFAOYSA-N
MW674.43 g/mol
LogP0.15
Rot. Bonds9

About 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 155557163) has the molecular formula C28H24N2O8Se2 and a molecular weight of 674.43 g/mol. Its IUPAC name is 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID155557163
Molecular FormulaC28H24N2O8Se2
Molecular Weight674.43 g/mol
Exact Mass675.99
IUPAC Name3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc([Se][Se]c2ccc(NC(=O)C3C4C=CC(O4)C3C(=O)O)cc2)cc1
InChIInChI=1S/C28H24N2O8Se2/c31-25(21-17-9-11-19(37-17)23(21)27(33)34)29-13-1-5-15(6-2-13)39-40-16-7-3-14(4-8-16)30-26(32)22-18-10-12-20(38-18)24(22)28(35)36/h1-12,17-24H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyWEEDENGMGAYZLD-UHFFFAOYSA-N
XLogP0.15
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.43
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

CID 2862640
CID 2862640
CID 4674740
CID 4674740
CID 2862592
CID 2862592
CID 3147392
CID 3147392
CID 155546689
CID 155546689
CID 2839115
CID 2839115
CID 3147393
CID 3147393
CID 2839253
CID 2839253
CID 2931809
CID 2931809
CID 2971274
CID 2971274
CID 3147396
CID 3147396
CID 3245892
CID 3245892

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 155557163) is 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc([Se][Se]c2ccc(NC(=O)C3C4C=CC(O4)C3C(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WEEDENGMGAYZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O8Se2/c31-25(21-17-9-11-19(37-17)23(21)27(33)34)29-13-1-5-15(6-2-13)39-40-16-7-3-14(4-8-16)30-26(32)22-18-10-12-20(38-18)24(22)28(35)36/h1-12,17-24H,(H,29,31)(H,30,32)(H,33,34)(H,35,36).
What are the key properties of 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 674.43 g/mol, XLogP of 0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 155557163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).