(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide

C25H37N5O4 — CID 10695749

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C25H37N5O4/c1-15(2)13-18(22(31)29-21(24(33)26-6)25(3,4)5)20(23(32)30-34)28-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,28,34H,13-14H2,1-6H3,(H,26,33)(H,29,31)(H,30,32)/t18-,20+,21-/m1/s1
InChIKeyDJQJEICJRBFEOV-HLAWJBBLSA-N
MW471.60 g/mol
LogP2.14
Rot. Bonds10

About (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide (PubChem CID 10695749) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 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-(quinolin-8-ylmethylamino)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide
PubChem CID10695749
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C25H37N5O4/c1-15(2)13-18(22(31)29-21(24(33)26-6)25(3,4)5)20(23(32)30-34)28-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,28,34H,13-14H2,1-6H3,(H,26,33)(H,29,31)(H,30,32)/t18-,20+,21-/m1/s1
InChIKeyDJQJEICJRBFEOV-HLAWJBBLSA-N
XLogP2.14
TPSA132.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.14
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-(quinolin-8-ylmethylamino)butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide (CID 10695749) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)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-(quinolin-8-ylmethylamino)butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)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-(quinolin-8-ylmethylamino)butanediamide?
The InChIKey is DJQJEICJRBFEOV-HLAWJBBLSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-15(2)13-18(22(31)29-21(24(33)26-6)25(3,4)5)20(23(32)30-34)28-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,28,34H,13-14H2,1-6H3,(H,26,33)(H,29,31)(H,30,32)/t18-,20+,21-/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-(quinolin-8-ylmethylamino)butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylamino)butanediamide has a molecular weight of 471.60 g/mol, XLogP of 2.14, 10 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-(quinolin-8-ylmethylamino)butanediamide is sourced from PubChem (CID 10695749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).