4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid

C19H17BrN2O6 — CID 4676004

IUPAC4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1ccco1)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H17BrN2O6/c20-12-3-5-13(6-4-12)22-17(24)10-15(19(22)27)21(11-14-2-1-9-28-14)16(23)7-8-18(25)26/h1-6,9,15H,7-8,10-11H2,(H,25,26)
InChIKeyVVBKERWMDCZSDQ-UHFFFAOYSA-N
MW449.26 g/mol
LogP2.57
Rot. Bonds7

About 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid

4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 4676004) has the molecular formula C19H17BrN2O6 and a molecular weight of 449.26 g/mol. Its IUPAC name is 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID4676004
Molecular FormulaC19H17BrN2O6
Molecular Weight449.26 g/mol
Exact Mass448.03
IUPAC Name4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1ccco1)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H17BrN2O6/c20-12-3-5-13(6-4-12)22-17(24)10-15(19(22)27)21(11-14-2-1-9-28-14)16(23)7-8-18(25)26/h1-6,9,15H,7-8,10-11H2,(H,25,26)
InChIKeyVVBKERWMDCZSDQ-UHFFFAOYSA-N
XLogP2.57
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 1109163
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 2866571
4-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoate
CID 6973834
1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea
CID 3408660
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 23830936
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 23915164
N-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 1364893
N-(furan-2-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23802125
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 3121023
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 3121019
N-(furan-2-ylmethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23915182
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea
CID 2869060

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid (CID 4676004) is 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(Cc1ccco1)C1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is VVBKERWMDCZSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O6/c20-12-3-5-13(6-4-12)22-17(24)10-15(19(22)27)21(11-14-2-1-9-28-14)16(23)7-8-18(25)26/h1-6,9,15H,7-8,10-11H2,(H,25,26).
What are the key properties of 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid?
4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 449.26 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 4676004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).