2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid

C26H27N4O7+ — CID 87648318

IUPAC2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OCC(=O)O)C[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C26H26N4O7/c1-2-17-3-9-20(10-4-17)30(25(28)35)14-21(37-16-23(32)33)13-26(30,24(27)34)18-5-7-19(8-6-18)29-11-12-36-15-22(29)31/h1,3-10,21H,11-16H2,(H4-,27,28,32,33,34,35)/p+1/t21-,26-,30?/m1/s1
InChIKeyFISOOTQRRVLJBS-JLQBAKLKSA-O
MW507.52 g/mol
LogP0.67
Rot. Bonds7

About 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid

2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid (PubChem CID 87648318) has the molecular formula C26H27N4O7+ and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid
PubChem CID87648318
Molecular FormulaC26H27N4O7+
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OCC(=O)O)C[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C26H26N4O7/c1-2-17-3-9-20(10-4-17)30(25(28)35)14-21(37-16-23(32)33)13-26(30,24(27)34)18-5-7-19(8-6-18)29-11-12-36-15-22(29)31/h1,3-10,21H,11-16H2,(H4-,27,28,32,33,34,35)/p+1/t21-,26-,30?/m1/s1
InChIKeyFISOOTQRRVLJBS-JLQBAKLKSA-O
XLogP0.67
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648984
(2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide
CID 87633712
(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648030
(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87632031
(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648724
(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648274
4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87631836
[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate
CID 76842188
4-[4-(hydroxymethylamino)phenyl]morpholin-3-one
CID 70327805
4-(4-amino-3-ethynylphenyl)morpholin-3-one
CID 53417795
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid (CID 87648318) is 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid is C#Cc1ccc([N+]2(C(N)=O)C[C@H](OCC(=O)O)C[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2)cc1.
What is the InChIKey of 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid?
The InChIKey is FISOOTQRRVLJBS-JLQBAKLKSA-O. The full InChI is InChI=1S/C26H26N4O7/c1-2-17-3-9-20(10-4-17)30(25(28)35)14-21(37-16-23(32)33)13-26(30,24(27)34)18-5-7-19(8-6-18)29-11-12-36-15-22(29)31/h1,3-10,21H,11-16H2,(H4-,27,28,32,33,34,35)/p+1/t21-,26-,30?/m1/s1.
What are the key properties of 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid?
2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid has a molecular weight of 507.52 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid is sourced from PubChem (CID 87648318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).