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

C31H41N5O6S — CID 10770060

IUPAC(2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIInChI=1S/C31H41N5O6S/c1-20(2)18-23(28(37)34-27(30(39)32-6)31(3,4)5)26(29(38)35-40)36(19-21-12-8-7-9-13-21)43(41,42)24-16-10-14-22-15-11-17-33-25(22)24/h7-17,20,23,26-27,40H,18-19H2,1-6H3,(H,32,39)(H,34,37)(H,35,38)/t23-,26+,27-/m1/s1
InChIKeyBYCSJLQSFICNET-DURWQBQJSA-N
MW611.77 g/mol
LogP3.24
Rot. Bonds12

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

(2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 10770060) has the molecular formula C31H41N5O6S and a molecular weight of 611.77 g/mol. Its IUPAC name is (2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID10770060
Molecular FormulaC31H41N5O6S
Molecular Weight611.77 g/mol
Exact Mass611.28
IUPAC Name(2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIInChI=1S/C31H41N5O6S/c1-20(2)18-23(28(37)34-27(30(39)32-6)31(3,4)5)26(29(38)35-40)36(19-21-12-8-7-9-13-21)43(41,42)24-16-10-14-22-15-11-17-33-25(22)24/h7-17,20,23,26-27,40H,18-19H2,1-6H3,(H,32,39)(H,34,37)(H,35,38)/t23-,26+,27-/m1/s1
InChIKeyBYCSJLQSFICNET-DURWQBQJSA-N
XLogP3.24
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.77
LogP ≤ 53.24
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-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
N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 5309973
N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzamide
CID 9889729
(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
hydroxamate deriv. B34
CID 10454788
N-cyclopentyl-1-(quinolin-8-ylsulfonyl)piperidine-4-carboxamide
CID 3240513
1-quinolin-8-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 3243615
N-tert-butyl-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 4620051

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 10770060) is (2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is BYCSJLQSFICNET-DURWQBQJSA-N. The full InChI is InChI=1S/C31H41N5O6S/c1-20(2)18-23(28(37)34-27(30(39)32-6)31(3,4)5)26(29(38)35-40)36(19-21-12-8-7-9-13-21)43(41,42)24-16-10-14-22-15-11-17-33-25(22)24/h7-17,20,23,26-27,40H,18-19H2,1-6H3,(H,32,39)(H,34,37)(H,35,38)/t23-,26+,27-/m1/s1.
What are the key properties of (2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 611.77 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[benzyl(quinolin-8-ylsulfonyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10770060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).