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

C26H27N2O7- — CID 7986466

IUPAC(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate
SMILESCCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)/C=C/C(=O)[O-])C2=O)cc1
InChIInChI=1S/C26H28N2O7/c1-3-16-35-21-10-6-19(7-11-21)28-24(30)17-22(26(28)33)27(23(29)12-13-25(31)32)15-14-18-4-8-20(34-2)9-5-18/h4-13,22H,3,14-17H2,1-2H3,(H,31,32)/p-1/b13-12+/t22-/m1/s1
InChIKeyUGKAQTMBZGXGIV-CHHLAKQQSA-M
MW479.51 g/mol
LogP1.49
Rot. Bonds11

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

(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate (PubChem CID 7986466) has the molecular formula C26H27N2O7- and a molecular weight of 479.51 g/mol. Its IUPAC name is (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate
PubChem CID7986466
Molecular FormulaC26H27N2O7-
Molecular Weight479.51 g/mol
Exact Mass479.18
IUPAC Name(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate
SMILESCCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)/C=C/C(=O)[O-])C2=O)cc1
InChIInChI=1S/C26H28N2O7/c1-3-16-35-21-10-6-19(7-11-21)28-24(30)17-22(26(28)33)27(23(29)12-13-25(31)32)15-14-18-4-8-20(34-2)9-5-18/h4-13,22H,3,14-17H2,1-2H3,(H,31,32)/p-1/b13-12+/t22-/m1/s1
InChIKeyUGKAQTMBZGXGIV-CHHLAKQQSA-M
XLogP1.49
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.49
H-Bond Donors ≤ 50
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

(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate
CID 7099169
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099
N-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 41021064
(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 40785418
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]propanamide
CID 92541380
(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 98202419
4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 2866845
N-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 1042410
(E)-4-[[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 1042400
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]benzamide
CID 3851775
(E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 6019841
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-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate (CID 7986466) is (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate is CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)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-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate?
The InChIKey is UGKAQTMBZGXGIV-CHHLAKQQSA-M. The full InChI is InChI=1S/C26H28N2O7/c1-3-16-35-21-10-6-19(7-11-21)28-24(30)17-22(26(28)33)27(23(29)12-13-25(31)32)15-14-18-4-8-20(34-2)9-5-18/h4-13,22H,3,14-17H2,1-2H3,(H,31,32)/p-1/b13-12+/t22-/m1/s1.
What are the key properties of (E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate?
(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate has a molecular weight of 479.51 g/mol, XLogP of 1.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 7986466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).