(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide

C18H27N3O7S — CID 10670246

IUPAC(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C18H27N3O7S/c1-3-4-9-28-14-5-7-15(8-6-14)29(25,26)21-11-13(19-17(22)12-27-2)10-16(21)18(23)20-24/h5-8,13,16,24H,3-4,9-12H2,1-2H3,(H,19,22)(H,20,23)/t13-,16+/m0/s1
InChIKeyYUFOYANNKICWEX-XJKSGUPXSA-N
MW429.50 g/mol
LogP0.27
Rot. Bonds10

About (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide

(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide (PubChem CID 10670246) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide
PubChem CID10670246
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C18H27N3O7S/c1-3-4-9-28-14-5-7-15(8-6-14)29(25,26)21-11-13(19-17(22)12-27-2)10-16(21)18(23)20-24/h5-8,13,16,24H,3-4,9-12H2,1-2H3,(H,19,22)(H,20,23)/t13-,16+/m0/s1
InChIKeyYUFOYANNKICWEX-XJKSGUPXSA-N
XLogP0.27
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
CID 5287415
4-(Methanesulfonyl-propyl-amino)-1-(4-methoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 11797154
N-Hydroxy 1N(4-methoxyphenyl)sulfonyl-4-(Z,E-N-methoxyimino)pyrrolidine-2R-carboxamide
CID 445010
4-Morpholin-4-yl-1-(4-propoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10047373
1-(4-Butoxy-benzenesulfonyl)-4-morpholin-4-yl-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10320328
1-(4-Butoxy-benzenesulfonyl)-4-(2-hydroxy-propionylamino)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10502708
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypyrrolidine-2-carboxamide
CID 10504472
(R)-1-(4-Butoxy-benzenesulfonyl)-4-methylene-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10522080
(2R,4Z)-N-hydroxy-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-methoxyiminopyrrolidine-2-carboxamide
CID 10524260
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(2-methylpropoxyimino)pyrrolidine-2-carboxamide
CID 10526509
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-morpholin-4-yliminopyrrolidine-2-carboxamide
CID 10527073
(2R,4Z)-N-hydroxy-4-methoxyimino-1-(4-phenoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 10549256

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide (CID 10670246) is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide is CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is YUFOYANNKICWEX-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-3-4-9-28-14-5-7-15(8-6-14)29(25,26)21-11-13(19-17(22)12-27-2)10-16(21)18(23)20-24/h5-8,13,16,24H,3-4,9-12H2,1-2H3,(H,19,22)(H,20,23)/t13-,16+/m0/s1.
What are the key properties of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide?
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 0.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10670246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).