(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid

C25H26N2O8 — CID 98202419

IUPAC(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)/C=C\C(=O)O)C2=O)cc1
InChIInChI=1S/C25H26N2O8/c1-33-18-7-5-17(6-8-18)27-23(29)15-19(25(27)32)26(22(28)10-11-24(30)31)13-12-16-4-9-20(34-2)21(14-16)35-3/h4-11,14,19H,12-13,15H2,1-3H3,(H,30,31)/b11-10-/t19-/m1/s1
InChIKeyUOIMZSOAPOTYFG-OEIFXAAASA-N
MW482.49 g/mol
LogP2.06
Rot. Bonds10

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

(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 98202419) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is (Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
PubChem CID98202419
Molecular FormulaC25H26N2O8
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC Name(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)/C=C\C(=O)O)C2=O)cc1
InChIInChI=1S/C25H26N2O8/c1-33-18-7-5-17(6-8-18)27-23(29)15-19(25(27)32)26(22(28)10-11-24(30)31)13-12-16-4-9-20(34-2)21(14-16)35-3/h4-11,14,19H,12-13,15H2,1-3H3,(H,30,31)/b11-10-/t19-/m1/s1
InChIKeyUOIMZSOAPOTYFG-OEIFXAAASA-N
XLogP2.06
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 2866845
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893
(E)-4-[[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 1042400
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 2868987
(E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 6019841
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]propanamide
CID 1044879
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 3308688
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propanamide
CID 1109209
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]propanamide
CID 92541380
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid (CID 98202419) is (Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid is COc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)/C=C\C(=O)O)C2=O)cc1.
What is the InChIKey of (Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is UOIMZSOAPOTYFG-OEIFXAAASA-N. The full InChI is InChI=1S/C25H26N2O8/c1-33-18-7-5-17(6-8-18)27-23(29)15-19(25(27)32)26(22(28)10-11-24(30)31)13-12-16-4-9-20(34-2)21(14-16)35-3/h4-11,14,19H,12-13,15H2,1-3H3,(H,30,31)/b11-10-/t19-/m1/s1.
What are the key properties of (Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 482.49 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 98202419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).