(2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide

C20H19N3O4 — CID 155552166

IUPAC(2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide
SMILESNc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C20H19N3O4/c21-16-9-5-14(6-10-16)2-1-13-3-7-15(8-4-13)20(26)23-12-17(24)11-18(23)19(25)22-27/h3-10,17-18,24,27H,11-12,21H2,(H,22,25)/t17-,18-/m0/s1
InChIKeyIVYIPOBAYWTTCG-ROUUACIJSA-N
MW365.39 g/mol
LogP0.75
Rot. Bonds2

About (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide

(2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide (PubChem CID 155552166) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide
PubChem CID155552166
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide
SMILESNc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C20H19N3O4/c21-16-9-5-14(6-10-16)2-1-13-3-7-15(8-4-13)20(26)23-12-17(24)11-18(23)19(25)22-27/h3-10,17-18,24,27H,11-12,21H2,(H,22,25)/t17-,18-/m0/s1
InChIKeyIVYIPOBAYWTTCG-ROUUACIJSA-N
XLogP0.75
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide (CID 155552166) is (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide is Nc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1.
What is the InChIKey of (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide?
The InChIKey is IVYIPOBAYWTTCG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H19N3O4/c21-16-9-5-14(6-10-16)2-1-13-3-7-15(8-4-13)20(26)23-12-17(24)11-18(23)19(25)22-27/h3-10,17-18,24,27H,11-12,21H2,(H,22,25)/t17-,18-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 0.75, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[2-(4-aminophenyl)ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 155552166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).