(2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide

C25H39FN4O6S — CID 87742631

IUPAC(2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide
SMILESCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1)C(C)(C)C
InChIInChI=1S/C25H39FN4O6S/c1-5-6-7-17(16-21(31)28-34)23(32)27-22(25(2,3)4)24(33)30-14-12-19(13-15-30)29-37(35,36)20-10-8-18(26)9-11-20/h8-11,17,19,22,29,34H,5-7,12-16H2,1-4H3,(H,27,32)(H,28,31)/t17-,22-/m1/s1
InChIKeyLWEYZDIMDSXXLO-VGOFRKELSA-N
MW542.67 g/mol
LogP2.33
Rot. Bonds11

About (2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide

(2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide (PubChem CID 87742631) has the molecular formula C25H39FN4O6S and a molecular weight of 542.67 g/mol. Its IUPAC name is (2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide.

Molecular Properties

Compound Name(2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide
PubChem CID87742631
Molecular FormulaC25H39FN4O6S
Molecular Weight542.67 g/mol
Exact Mass542.26
IUPAC Name(2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide
SMILESCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1)C(C)(C)C
InChIInChI=1S/C25H39FN4O6S/c1-5-6-7-17(16-21(31)28-34)23(32)27-22(25(2,3)4)24(33)30-14-12-19(13-15-30)29-37(35,36)20-10-8-18(26)9-11-20/h8-11,17,19,22,29,34H,5-7,12-16H2,1-4H3,(H,27,32)(H,28,31)/t17-,22-/m1/s1
InChIKeyLWEYZDIMDSXXLO-VGOFRKELSA-N
XLogP2.33
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
The IUPAC name of (2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide (CID 87742631) is (2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide.
What is the SMILES notation for (2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
The canonical SMILES for (2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide is CCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1)C(C)(C)C.
What is the InChIKey of (2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
The InChIKey is LWEYZDIMDSXXLO-VGOFRKELSA-N. The full InChI is InChI=1S/C25H39FN4O6S/c1-5-6-7-17(16-21(31)28-34)23(32)27-22(25(2,3)4)24(33)30-14-12-19(13-15-30)29-37(35,36)20-10-8-18(26)9-11-20/h8-11,17,19,22,29,34H,5-7,12-16H2,1-4H3,(H,27,32)(H,28,31)/t17-,22-/m1/s1.
What are the key properties of (2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide?
(2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide has a molecular weight of 542.67 g/mol, XLogP of 2.33, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butyl-N-[(2S)-1-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxybutanediamide is sourced from PubChem (CID 87742631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).