(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide

C23H29N5O4S — CID 10648089

IUPAC(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nccs1
InChIInChI=1S/C23H29N5O4S/c1-14(2)9-15(11-20(29)28-32)22(30)27-19(23(31)26-13-21-24-7-8-33-21)10-16-12-25-18-6-4-3-5-17(16)18/h3-8,12,14-15,19,25,32H,9-11,13H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t15-,19+/m1/s1
InChIKeyVXXBOZLJRUCYLE-BEFAXECRSA-N
MW471.58 g/mol
LogP2.53
Rot. Bonds11

About (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide

(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide (PubChem CID 10648089) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide
PubChem CID10648089
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nccs1
InChIInChI=1S/C23H29N5O4S/c1-14(2)9-15(11-20(29)28-32)22(30)27-19(23(31)26-13-21-24-7-8-33-21)10-16-12-25-18-6-4-3-5-17(16)18/h3-8,12,14-15,19,25,32H,9-11,13H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t15-,19+/m1/s1
InChIKeyVXXBOZLJRUCYLE-BEFAXECRSA-N
XLogP2.53
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide (CID 10648089) is (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide is CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nccs1.
What is the InChIKey of (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide?
The InChIKey is VXXBOZLJRUCYLE-BEFAXECRSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-14(2)9-15(11-20(29)28-32)22(30)27-19(23(31)26-13-21-24-7-8-33-21)10-16-12-25-18-6-4-3-5-17(16)18/h3-8,12,14-15,19,25,32H,9-11,13H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t15-,19+/m1/s1.
What are the key properties of (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide?
(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide has a molecular weight of 471.58 g/mol, XLogP of 2.53, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-ylmethylamino)propan-2-yl]-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10648089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).