(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide

C22H28N4O6S — CID 10766950

IUPAC(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)C(=O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H28N4O6S/c1-15(2)22(28)25(13-16-5-4-10-23-12-16)17-11-20(21(27)24-29)26(14-17)33(30,31)19-8-6-18(32-3)7-9-19/h4-10,12,15,17,20,29H,11,13-14H2,1-3H3,(H,24,27)/t17-,20+/m0/s1
InChIKeyBGDARAHTNRWTGV-FXAWDEMLSA-N
MW476.56 g/mol
LogP1.41
Rot. Bonds8

About (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide

(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 10766950) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
PubChem CID10766950
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)C(=O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C22H28N4O6S/c1-15(2)22(28)25(13-16-5-4-10-23-12-16)17-11-20(21(27)24-29)26(14-17)33(30,31)19-8-6-18(32-3)7-9-19/h4-10,12,15,17,20,29H,11,13-14H2,1-3H3,(H,24,27)/t17-,20+/m0/s1
InChIKeyBGDARAHTNRWTGV-FXAWDEMLSA-N
XLogP1.41
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.41
H-Bond Donors ≤ 52
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,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide (CID 10766950) is (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)C(=O)C(C)C)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is BGDARAHTNRWTGV-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-15(2)22(28)25(13-16-5-4-10-23-12-16)17-11-20(21(27)24-29)26(14-17)33(30,31)19-8-6-18(32-3)7-9-19/h4-10,12,15,17,20,29H,11,13-14H2,1-3H3,(H,24,27)/t17-,20+/m0/s1.
What are the key properties of (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide?
(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10766950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).