(2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide

C22H28N2O6S2 — CID 10928924

IUPAC(2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H]([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H28N2O6S2/c1-22(2)14-24(32(28,29)17-11-9-15(30-3)10-12-17)20(21(26)23-27)19(22)18(25)13-31-16-7-5-4-6-8-16/h4-12,18-20,25,27H,13-14H2,1-3H3,(H,23,26)/t18-,19-,20+/m0/s1
InChIKeyZPNXAVJYHSAOKF-SLFFLAALSA-N
MW480.61 g/mol
LogP2.37
Rot. Bonds8

About (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide

(2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide (PubChem CID 10928924) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide
PubChem CID10928924
Molecular FormulaC22H28N2O6S2
Molecular Weight480.61 g/mol
Exact Mass480.14
IUPAC Name(2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H]([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H28N2O6S2/c1-22(2)14-24(32(28,29)17-11-9-15(30-3)10-12-17)20(21(26)23-27)19(22)18(25)13-31-16-7-5-4-6-8-16/h4-12,18-20,25,27H,13-14H2,1-3H3,(H,23,26)/t18-,19-,20+/m0/s1
InChIKeyZPNXAVJYHSAOKF-SLFFLAALSA-N
XLogP2.37
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide (CID 10928924) is (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H]([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide?
The InChIKey is ZPNXAVJYHSAOKF-SLFFLAALSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-22(2)14-24(32(28,29)17-11-9-15(30-3)10-12-17)20(21(26)23-27)19(22)18(25)13-31-16-7-5-4-6-8-16/h4-12,18-20,25,27H,13-14H2,1-3H3,(H,23,26)/t18-,19-,20+/m0/s1.
What are the key properties of (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide?
(2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-hydroxy-3-[(1R)-1-hydroxy-2-phenylsulfanylethyl]-1-(4-methoxyphenyl)sulfonyl-4,4-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10928924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).