(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate

C25H25N2O6- — CID 7099169

IUPAC(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)[O-])C2=O)cc1
InChIInChI=1S/C25H26N2O6/c1-2-16-33-20-10-8-19(9-11-20)27-23(29)17-21(25(27)32)26(22(28)12-13-24(30)31)15-14-18-6-4-3-5-7-18/h3-13,21H,2,14-17H2,1H3,(H,30,31)/p-1/b13-12+/t21-/m1/s1
InChIKeyAXESEUREIPMIEK-JNCYCUAHSA-M
MW449.48 g/mol
LogP1.48
Rot. Bonds10

About (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate

(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate (PubChem CID 7099169) has the molecular formula C25H25N2O6- and a molecular weight of 449.48 g/mol. Its IUPAC name is (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate
PubChem CID7099169
Molecular FormulaC25H25N2O6-
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)[O-])C2=O)cc1
InChIInChI=1S/C25H26N2O6/c1-2-16-33-20-10-8-19(9-11-20)27-23(29)17-21(25(27)32)26(22(28)12-13-24(30)31)15-14-18-6-4-3-5-7-18/h3-13,21H,2,14-17H2,1H3,(H,30,31)/p-1/b13-12+/t21-/m1/s1
InChIKeyAXESEUREIPMIEK-JNCYCUAHSA-M
XLogP1.48
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
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

(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate
CID 7986466
(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 40785418
1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
CID 98370570
N-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 41021064
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23915169
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099
4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 3109141
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]benzamide
CID 3851775
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-phenylethyl)acetamide
CID 3109144
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]propanamide
CID 92541380
4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 2866845
N-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 3121054

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate (CID 7099169) is (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate is CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)[O-])C2=O)cc1.
What is the InChIKey of (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate?
The InChIKey is AXESEUREIPMIEK-JNCYCUAHSA-M. The full InChI is InChI=1S/C25H26N2O6/c1-2-16-33-20-10-8-19(9-11-20)27-23(29)17-21(25(27)32)26(22(28)12-13-24(30)31)15-14-18-6-4-3-5-7-18/h3-13,21H,2,14-17H2,1H3,(H,30,31)/p-1/b13-12+/t21-/m1/s1.
What are the key properties of (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate?
(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate has a molecular weight of 449.48 g/mol, XLogP of 1.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 7099169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).