(2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C22H32N4O4S — CID 10837188

IUPAC(2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(C#N)cc1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C22H32N4O4S/c1-13(2)11-16(19(27)25-18(21(29)24-6)22(3,4)5)17(20(28)26-30)31-15-9-7-14(12-23)8-10-15/h7-10,13,16-18,30H,11H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t16-,17+,18-/m1/s1
InChIKeyLDFJGSZPKVRXOC-FGTMMUONSA-N
MW448.59 g/mol
LogP2.46
Rot. Bonds9

About (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 10837188) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID10837188
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name(2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(C#N)cc1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C22H32N4O4S/c1-13(2)11-16(19(27)25-18(21(29)24-6)22(3,4)5)17(20(28)26-30)31-15-9-7-14(12-23)8-10-15/h7-10,13,16-18,30H,11H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t16-,17+,18-/m1/s1
InChIKeyLDFJGSZPKVRXOC-FGTMMUONSA-N
XLogP2.46
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.46
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 (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 10837188) is (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(C#N)cc1)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is LDFJGSZPKVRXOC-FGTMMUONSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-13(2)11-16(19(27)25-18(21(29)24-6)22(3,4)5)17(20(28)26-30)31-15-9-7-14(12-23)8-10-15/h7-10,13,16-18,30H,11H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t16-,17+,18-/m1/s1.
What are the key properties of (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 448.59 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-cyanophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10837188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).