[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate

C26H29ClN4O6 — CID 66593237

IUPAC[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC(C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H29ClN4O6/c1-16(2)25(34)37-21-13-22(31(14-21)26(35)29-19-5-3-17(27)4-6-19)24(33)28-18-7-9-20(10-8-18)30-11-12-36-15-23(30)32/h3-10,16,21-22H,11-15H2,1-2H3,(H,28,33)(H,29,35)
InChIKeyAVGODJRGKUAFIL-UHFFFAOYSA-N
MW528.99 g/mol
LogP3.52
Rot. Bonds6

About [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate

[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate (PubChem CID 66593237) has the molecular formula C26H29ClN4O6 and a molecular weight of 528.99 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
PubChem CID66593237
Molecular FormulaC26H29ClN4O6
Molecular Weight528.99 g/mol
Exact Mass528.18
IUPAC Name[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC(C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H29ClN4O6/c1-16(2)25(34)37-21-13-22(31(14-21)26(35)29-19-5-3-17(27)4-6-19)24(33)28-18-7-9-20(10-8-18)30-11-12-36-15-23(30)32/h3-10,16,21-22H,11-15H2,1-2H3,(H,28,33)(H,29,35)
InChIKeyAVGODJRGKUAFIL-UHFFFAOYSA-N
XLogP3.52
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.99
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 66593201
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-(2,2,2-trifluoroethoxy)pyrrolidine-1,2-dicarboxamide
CID 59646129
(2R,4S)-4-(4-aminophenoxy)-1-N-(4-chlorophenyl)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4S)-1-N-(4-chlorophenyl)-4-(4-nitrophenoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 162075306
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 72812814
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11352019
6-N-(4-chlorophenyl)-5-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-oxa-6-azaspiro[2.4]heptane-5,6-dicarboxamide
CID 11547325
(2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11283079
tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
CID 143202355
1-chloro-4-isocyanatobenzene;(2R,4R)-1-N-(4-chlorophenyl)-4-(2,3-dihydroxypropoxy)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-4-(2,3-dihydroxypropoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 158102229
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methyl-3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 66593240
2-N-(4-chlorophenyl)-1-N-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 11712884
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026013

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?
The IUPAC name of [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate (CID 66593237) is [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate.
What is the SMILES notation for [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?
The canonical SMILES for [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate is CC(C)C(=O)OC1CC(C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?
The InChIKey is AVGODJRGKUAFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6/c1-16(2)25(34)37-21-13-22(31(14-21)26(35)29-19-5-3-17(27)4-6-19)24(33)28-18-7-9-20(10-8-18)30-11-12-36-15-23(30)32/h3-10,16,21-22H,11-15H2,1-2H3,(H,28,33)(H,29,35).
What are the key properties of [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate?
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate has a molecular weight of 528.99 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate is sourced from PubChem (CID 66593237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).