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

C25H37N5O6S — CID 10840060

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(C)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIInChI=1S/C25H37N5O6S/c1-15(2)14-17(22(31)28-21(24(33)26-6)25(3,4)5)20(23(32)29-34)30(7)37(35,36)18-12-8-10-16-11-9-13-27-19(16)18/h8-13,15,17,20-21,34H,14H2,1-7H3,(H,26,33)(H,28,31)(H,29,32)/t17-,20+,21-/m1/s1
InChIKeySCRXVDGCFAHYTL-JRGCBEDISA-N
MW535.67 g/mol
LogP1.67
Rot. Bonds10

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

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide (PubChem CID 10840060) has the molecular formula C25H37N5O6S and a molecular weight of 535.67 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-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide
PubChem CID10840060
Molecular FormulaC25H37N5O6S
Molecular Weight535.67 g/mol
Exact Mass535.25
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(C)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIInChI=1S/C25H37N5O6S/c1-15(2)14-17(22(31)28-21(24(33)26-6)25(3,4)5)20(23(32)29-34)30(7)37(35,36)18-12-8-10-16-11-9-13-27-19(16)18/h8-13,15,17,20-21,34H,14H2,1-7H3,(H,26,33)(H,28,31)(H,29,32)/t17-,20+,21-/m1/s1
InChIKeySCRXVDGCFAHYTL-JRGCBEDISA-N
XLogP1.67
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide (CID 10840060) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[methyl(quinolin-8-ylsulfonyl)amino]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-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(C)S(=O)(=O)c1cccc2cccnc12)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-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide?
The InChIKey is SCRXVDGCFAHYTL-JRGCBEDISA-N. The full InChI is InChI=1S/C25H37N5O6S/c1-15(2)14-17(22(31)28-21(24(33)26-6)25(3,4)5)20(23(32)29-34)30(7)37(35,36)18-12-8-10-16-11-9-13-27-19(16)18/h8-13,15,17,20-21,34H,14H2,1-7H3,(H,26,33)(H,28,31)(H,29,32)/t17-,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-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide has a molecular weight of 535.67 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 7 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-[methyl(quinolin-8-ylsulfonyl)amino]butanediamide is sourced from PubChem (CID 10840060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).