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

C27H41N5O6S — CID 10698171

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide
SMILESCCCN([C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H41N5O6S/c1-8-15-32(39(37,38)20-13-9-11-18-12-10-14-29-21(18)20)22(25(34)31-36)19(16-17(2)3)24(33)30-23(26(35)28-7)27(4,5)6/h9-14,17,19,22-23,36H,8,15-16H2,1-7H3,(H,28,35)(H,30,33)(H,31,34)/t19-,22+,23-/m1/s1
InChIKeyZXOOAKIFEZRGLL-WTIAFYNJSA-N
MW563.72 g/mol
LogP2.45
Rot. Bonds12

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

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide (PubChem CID 10698171) has the molecular formula C27H41N5O6S and a molecular weight of 563.72 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-[propyl(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-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide
PubChem CID10698171
Molecular FormulaC27H41N5O6S
Molecular Weight563.72 g/mol
Exact Mass563.28
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide
SMILESCCCN([C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H41N5O6S/c1-8-15-32(39(37,38)20-13-9-11-18-12-10-14-29-21(18)20)22(25(34)31-36)19(16-17(2)3)24(33)30-23(26(35)28-7)27(4,5)6/h9-14,17,19,22-23,36H,8,15-16H2,1-7H3,(H,28,35)(H,30,33)(H,31,34)/t19-,22+,23-/m1/s1
InChIKeyZXOOAKIFEZRGLL-WTIAFYNJSA-N
XLogP2.45
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 52.45
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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Related Compounds

(S)-N-(2,5-dimethylphenyl)-1-(quinolin-8-ylsulfonyl)pyrrolidine-2-carboxamide
CID 49842897
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-2-ylmethylamino)butanediamide
CID 10504595
(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
(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(quinolin-8-ylmethylsulfanyl)butanediamide
CID 15851478
(2R)-N'-hydroxy-N-[(2R)-1-(methylamino)-1-oxo-3-quinolin-3-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311525
N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 5309973
(2R)-N-hydroxy-3-methyl-2-[3-methylbutyl(quinolin-3-ylsulfonyl)amino]butanamide
CID 57392902
(2R)-N-hydroxy-3-methyl-2-[3-methylbutyl(quinolin-6-ylsulfonyl)amino]butanamide
CID 57396398
N-(2-methylcyclohexyl)-2-[methyl(8-quinolylsulfonyl)amino]acetamide
CID 6622896
N-cyclopentyl-1-(quinolin-8-ylsulfonyl)piperidine-4-carboxamide
CID 3240513
N-tert-butyl-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 4620051
N~1~-cyclooctyl-N~2~-methyl-N~2~-(quinolin-8-ylsulfonyl)glycinamide
CID 5307303

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-[propyl(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-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide (CID 10698171) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[propyl(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-[propyl(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-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide is CCCN([C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide?
The InChIKey is ZXOOAKIFEZRGLL-WTIAFYNJSA-N. The full InChI is InChI=1S/C27H41N5O6S/c1-8-15-32(39(37,38)20-13-9-11-18-12-10-14-29-21(18)20)22(25(34)31-36)19(16-17(2)3)24(33)30-23(26(35)28-7)27(4,5)6/h9-14,17,19,22-23,36H,8,15-16H2,1-7H3,(H,28,35)(H,30,33)(H,31,34)/t19-,22+,23-/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-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide has a molecular weight of 563.72 g/mol, XLogP of 2.45, 12 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-[propyl(quinolin-8-ylsulfonyl)amino]butanediamide is sourced from PubChem (CID 10698171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).