(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide

C23H36N4O6S — CID 10994673

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C23H36N4O6S/c1-15(2)14-17(20(28)25-19(22(30)24-6)23(3,4)5)18(21(29)26-31)27-34(32,33)13-12-16-10-8-7-9-11-16/h7-13,15,17-19,27,31H,14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/b13-12+/t17-,18+,19-/m1/s1
InChIKeyPBSIODYTWGDTMB-MCXDLHDFSA-N
MW496.63 g/mol
LogP1.39
Rot. Bonds11

About (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide (PubChem CID 10994673) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide
PubChem CID10994673
Molecular FormulaC23H36N4O6S
Molecular Weight496.63 g/mol
Exact Mass496.24
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C23H36N4O6S/c1-15(2)14-17(20(28)25-19(22(30)24-6)23(3,4)5)18(21(29)26-31)27-34(32,33)13-12-16-10-8-7-9-11-16/h7-13,15,17-19,27,31H,14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/b13-12+/t17-,18+,19-/m1/s1
InChIKeyPBSIODYTWGDTMB-MCXDLHDFSA-N
XLogP1.39
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 51.39
H-Bond Donors ≤ 55
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'}

Analyze (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide with MolForge

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Related Compounds

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Ac-hPhe-Leu-Ala-LeuVSMe
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(2R,3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
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N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide
CID 85102289
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CID 9847528

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide (CID 10994673) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide?
The InChIKey is PBSIODYTWGDTMB-MCXDLHDFSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-15(2)14-17(20(28)25-19(22(30)24-6)23(3,4)5)18(21(29)26-31)27-34(32,33)13-12-16-10-8-7-9-11-16/h7-13,15,17-19,27,31H,14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/b13-12+/t17-,18+,19-/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide has a molecular weight of 496.63 g/mol, XLogP of 1.39, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide is sourced from PubChem (CID 10994673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).