(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide

C25H35N5O5 — CID 11799105

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C25H35N5O5/c1-14(2)12-17(22(32)29-20(24(34)26-6)25(3,4)5)19(23(33)30-35)28-21(31)16-9-10-18-15(13-16)8-7-11-27-18/h7-11,13-14,17,19-20,35H,12H2,1-6H3,(H,26,34)(H,28,31)(H,29,32)(H,30,33)/t17-,19+,20-/m1/s1
InChIKeyRGDWYVDESWNRAO-YZGWKJHDSA-N
MW485.59 g/mol
LogP1.78
Rot. Bonds9

About (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide (PubChem CID 11799105) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 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-(quinoline-6-carbonylamino)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide
PubChem CID11799105
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C25H35N5O5/c1-14(2)12-17(22(32)29-20(24(34)26-6)25(3,4)5)19(23(33)30-35)28-21(31)16-9-10-18-15(13-16)8-7-11-27-18/h7-11,13-14,17,19-20,35H,12H2,1-6H3,(H,26,34)(H,28,31)(H,29,32)(H,30,33)/t17-,19+,20-/m1/s1
InChIKeyRGDWYVDESWNRAO-YZGWKJHDSA-N
XLogP1.78
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 51.78
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,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide (CID 11799105) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)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-(quinoline-6-carbonylamino)butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1ccc2ncccc2c1)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-(quinoline-6-carbonylamino)butanediamide?
The InChIKey is RGDWYVDESWNRAO-YZGWKJHDSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-14(2)12-17(22(32)29-20(24(34)26-6)25(3,4)5)19(23(33)30-35)28-21(31)16-9-10-18-15(13-16)8-7-11-27-18/h7-11,13-14,17,19-20,35H,12H2,1-6H3,(H,26,34)(H,28,31)(H,29,32)(H,30,33)/t17-,19+,20-/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-(quinoline-6-carbonylamino)butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinoline-6-carbonylamino)butanediamide has a molecular weight of 485.59 g/mol, XLogP of 1.78, 9 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-(quinoline-6-carbonylamino)butanediamide is sourced from PubChem (CID 11799105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).