(2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide

C24H23ClN4O5 — CID 11283079

IUPAC(2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESC#C[C@@]1(O)C[C@H](C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H23ClN4O5/c1-2-24(33)13-20(29(15-24)23(32)27-18-5-3-16(25)4-6-18)22(31)26-17-7-9-19(10-8-17)28-11-12-34-14-21(28)30/h1,3-10,20,33H,11-15H2,(H,26,31)(H,27,32)/t20-,24-/m1/s1
InChIKeyMILBJTXKGIUCGJ-HYBUGGRVSA-N
MW482.92 g/mol
LogP2.31
Rot. Bonds4

About (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide

(2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 11283079) has the molecular formula C24H23ClN4O5 and a molecular weight of 482.92 g/mol. Its IUPAC name is (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID11283079
Molecular FormulaC24H23ClN4O5
Molecular Weight482.92 g/mol
Exact Mass482.14
IUPAC Name(2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESC#C[C@@]1(O)C[C@H](C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H23ClN4O5/c1-2-24(33)13-20(29(15-24)23(32)27-18-5-3-16(25)4-6-18)22(31)26-17-7-9-19(10-8-17)28-11-12-34-14-21(28)30/h1,3-10,20,33H,11-15H2,(H,26,31)(H,27,32)/t20-,24-/m1/s1
InChIKeyMILBJTXKGIUCGJ-HYBUGGRVSA-N
XLogP2.31
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-(4-chlorophenyl)-5-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-oxa-6-azaspiro[2.4]heptane-5,6-dicarboxamide
CID 11547325
2-N-(4-chlorophenyl)-1-N-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 11712884
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 66593201
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 66593237
(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
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11202026
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
3-hydroxy-N-[4-(3-oxomorpholin-4-yl)phenyl]cyclopentane-1-carboxamide
CID 78036523
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026013
3-N-(4-chlorophenyl)-4-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-1,3-thiazolidine-3,4-dicarboxamide
CID 66593247
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide (CID 11283079) is (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide is C#C[C@@]1(O)C[C@H](C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is MILBJTXKGIUCGJ-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H23ClN4O5/c1-2-24(33)13-20(29(15-24)23(32)27-18-5-3-16(25)4-6-18)22(31)26-17-7-9-19(10-8-17)28-11-12-34-14-21(28)30/h1,3-10,20,33H,11-15H2,(H,26,31)(H,27,32)/t20-,24-/m1/s1.
What are the key properties of (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
(2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 482.92 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 11283079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).