(2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide

C22H23N3O4 — CID 155527117

IUPAC(2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(C#Cc2ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-24(2)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)22(28)25-14-19(26)13-20(25)21(27)23-29/h5-12,19-20,26,29H,13-14H2,1-2H3,(H,23,27)/t19-,20+/m1/s1
InChIKeyWDUHJYPEVJJJBX-UXHICEINSA-N
MW393.44 g/mol
LogP1.23
Rot. Bonds3

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

(2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide (PubChem CID 155527117) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide
PubChem CID155527117
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(C#Cc2ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-24(2)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)22(28)25-14-19(26)13-20(25)21(27)23-29/h5-12,19-20,26,29H,13-14H2,1-2H3,(H,23,27)/t19-,20+/m1/s1
InChIKeyWDUHJYPEVJJJBX-UXHICEINSA-N
XLogP1.23
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide (CID 155527117) is (2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide is CN(C)c1ccc(C#Cc2ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NO)cc2)cc1.
What is the InChIKey of (2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide?
The InChIKey is WDUHJYPEVJJJBX-UXHICEINSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-24(2)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)22(28)25-14-19(26)13-20(25)21(27)23-29/h5-12,19-20,26,29H,13-14H2,1-2H3,(H,23,27)/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[2-[4-(dimethylamino)phenyl]ethynyl]benzoyl]-N,4-dihydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 155527117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).