(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid

C24H24N2O7 — CID 40657099

IUPAC(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C24H24N2O7/c1-32-18-7-3-16(4-8-18)13-14-25(21(27)11-12-23(29)30)20-15-22(28)26(24(20)31)17-5-9-19(33-2)10-6-17/h3-12,20H,13-15H2,1-2H3,(H,29,30)/b12-11+/t20-/m0/s1
InChIKeyMTMLUUYDUPIGJD-SGWGQVFISA-N
MW452.46 g/mol
LogP2.05
Rot. Bonds9

About (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 40657099) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID40657099
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Name(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C24H24N2O7/c1-32-18-7-3-16(4-8-18)13-14-25(21(27)11-12-23(29)30)20-15-22(28)26(24(20)31)17-5-9-19(33-2)10-6-17/h3-12,20H,13-15H2,1-2H3,(H,29,30)/b12-11+/t20-/m0/s1
InChIKeyMTMLUUYDUPIGJD-SGWGQVFISA-N
XLogP2.05
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 98202419
(E)-4-[[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 1042400
(E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 6019841
4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 2866845
(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 40785418
(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate
CID 7986466
4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 3109141
N-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 1042410
3-ethyl-1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 98121995
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea
CID 2868998
(E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 27915967
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-N-(2-phenylethyl)butanamide
CID 23743857

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid (CID 40657099) is (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid is COc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is MTMLUUYDUPIGJD-SGWGQVFISA-N. The full InChI is InChI=1S/C24H24N2O7/c1-32-18-7-3-16(4-8-18)13-14-25(21(27)11-12-23(29)30)20-15-22(28)26(24(20)31)17-5-9-19(33-2)10-6-17/h3-12,20H,13-15H2,1-2H3,(H,29,30)/b12-11+/t20-/m0/s1.
What are the key properties of (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 452.46 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 40657099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).