(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide

C25H26N4O5 — CID 11248225

IUPAC(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESC#Cc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)cc1
InChIInChI=1S/C25H26N4O5/c1-3-17-4-6-18(7-5-17)27-25(33)29-14-20(30)13-22(29)24(32)26-19-8-9-21(16(2)12-19)28-10-11-34-15-23(28)31/h1,4-9,12,20,22,30H,10-11,13-15H2,2H3,(H,26,32)(H,27,33)/t20-,22-/m1/s1
InChIKeyMVFMMMQAGJQSJH-IFMALSPDSA-N
MW462.51 g/mol
LogP1.95
Rot. Bonds4

About (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 11248225) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID11248225
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESC#Cc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)cc1
InChIInChI=1S/C25H26N4O5/c1-3-17-4-6-18(7-5-17)27-25(33)29-14-20(30)13-22(29)24(32)26-19-8-9-21(16(2)12-19)28-10-11-34-15-23(28)31/h1,4-9,12,20,22,30H,10-11,13-15H2,2H3,(H,26,32)(H,27,33)/t20-,22-/m1/s1
InChIKeyMVFMMMQAGJQSJH-IFMALSPDSA-N
XLogP1.95
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.95
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

3-N-(4-chlorophenyl)-4-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-1,3-thiazolidine-3,4-dicarboxamide
CID 66593247
(2R,4R)-1-N-(4-ethynylphenyl)-4-(2-methoxyethoxy)-2-N-[2-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11306939
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
(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 10253222
methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 174878738
[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate
CID 11318458
N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide
CID 87236086
[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
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methyl-3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 66593240

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide (CID 11248225) is (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide is C#Cc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)cc1.
What is the InChIKey of (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is MVFMMMQAGJQSJH-IFMALSPDSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-3-17-4-6-18(7-5-17)27-25(33)29-14-20(30)13-22(29)24(32)26-19-8-9-21(16(2)12-19)28-10-11-34-15-23(28)31/h1,4-9,12,20,22,30H,10-11,13-15H2,2H3,(H,26,32)(H,27,33)/t20-,22-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 462.51 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 11248225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).