(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide

C22H23N3O4 — CID 25138263

IUPAC(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCc1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H23N3O4/c1-13-17(16-4-2-3-5-20(16)29-13)10-14-6-8-15(9-7-14)21(26)24-19-12-23-11-18(19)22(27)25-28/h2-9,18-19,23,28H,10-12H2,1H3,(H,24,26)(H,25,27)/t18-,19+/m0/s1
InChIKeyHDDGWKVPDOMYLP-RBUKOAKNSA-N
MW393.44 g/mol
LogP2.16
Rot. Bonds5

About (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide

(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (PubChem CID 25138263) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
PubChem CID25138263
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCc1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H23N3O4/c1-13-17(16-4-2-3-5-20(16)29-13)10-14-6-8-15(9-7-14)21(26)24-19-12-23-11-18(19)22(27)25-28/h2-9,18-19,23,28H,10-12H2,1H3,(H,24,26)(H,25,27)/t18-,19+/m0/s1
InChIKeyHDDGWKVPDOMYLP-RBUKOAKNSA-N
XLogP2.16
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.16
H-Bond Donors ≤ 54
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'}

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Related Compounds

2-Methylbenzofuran, 25
CID 25138262
2-Isopropylbenzofuran, 27
CID 25138264
2-Isopropylbenzofuran, 28
CID 25138265
(E)-3-[4-[[2-(1-benzofuran-3-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 9858986
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-5-carboxamide
CID 166634714
N-[2-(dimethylamino)ethyl]dibenzofuran-4-carboxamide
CID 183401
(3aR,6S,7aS)-6-(4-(benzofuran-2-yl)phenyl)-1-methyloctahydroisoxazolo[4,3-c]pyridine
CID 46902457
4-(1-benzofuran-2-yl)-N-[(2S)-1-(hydroxyamino)-3-(methanesulfonamido)-3-methyl-1-oxobutan-2-yl]benzamide
CID 137634764
4-(5-fluoro-1-benzofuran-2-yl)-N-[(2S)-1-(hydroxyamino)-3-(methanesulfonamido)-3-methyl-1-oxobutan-2-yl]benzamide
CID 137635139
4-(6-fluoro-1-benzofuran-2-yl)-N-[(2S)-1-(hydroxyamino)-3-(methanesulfonamido)-3-methyl-1-oxobutan-2-yl]benzamide
CID 137651929
N-[(3S,4R)-4-(1-benzofuran-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 162671924
2-[[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 54588361

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide (CID 25138263) is (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is Cc1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
The InChIKey is HDDGWKVPDOMYLP-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-17(16-4-2-3-5-20(16)29-13)10-14-6-8-15(9-7-14)21(26)24-19-12-23-11-18(19)22(27)25-28/h2-9,18-19,23,28H,10-12H2,1H3,(H,24,26)(H,25,27)/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide?
(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1-benzofuran-3-yl)methyl]benzoyl]amino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 25138263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).