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

C22H36N4O6S — CID 10600908

IUPAC(2R,3S)-3-[benzenesulfonyl(methyl)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(C)S(=O)(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H36N4O6S/c1-14(2)13-16(19(27)24-18(21(29)23-6)22(3,4)5)17(20(28)25-30)26(7)33(31,32)15-11-9-8-10-12-15/h8-12,14,16-18,30H,13H2,1-7H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,18-/m1/s1
InChIKeyRMMUGCXFUHIPQO-FGTMMUONSA-N
MW484.62 g/mol
LogP1.12
Rot. Bonds10

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

(2R,3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 10600908) has the molecular formula C22H36N4O6S and a molecular weight of 484.62 g/mol. Its IUPAC name is (2R,3S)-3-[benzenesulfonyl(methyl)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-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID10600908
Molecular FormulaC22H36N4O6S
Molecular Weight484.62 g/mol
Exact Mass484.24
IUPAC Name(2R,3S)-3-[benzenesulfonyl(methyl)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(C)S(=O)(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H36N4O6S/c1-14(2)13-16(19(27)24-18(21(29)23-6)22(3,4)5)17(20(28)25-30)26(7)33(31,32)15-11-9-8-10-12-15/h8-12,14,16-18,30H,13H2,1-7H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,18-/m1/s1
InChIKeyRMMUGCXFUHIPQO-FGTMMUONSA-N
XLogP1.12
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 51.12
H-Bond Donors ≤ 54
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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Related Compounds

N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 57403391
(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide
CID 10550226
(2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10602511
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-ylsulfonylamino)butanediamide
CID 10744535
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide
CID 10994673
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CID 11081788
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CID 44315084
(2S,11S,12R)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-7-(2,4,6-trimethylphenyl)sulfonyl-1,7-diazacyclotridecane-2,11-dicarboxamide
CID 44459426
(2S,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propyl)-N*4*-hydroxy-2-isobutyl-3-phenylsulfanyl-succinamide
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CID 9956417
(2R,3S)-3-(benzenesulfonamido)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 9847528
(2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10530046

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[benzenesulfonyl(methyl)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-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 10600908) is (2R,3S)-3-[benzenesulfonyl(methyl)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-[benzenesulfonyl(methyl)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-[benzenesulfonyl(methyl)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(C)S(=O)(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is RMMUGCXFUHIPQO-FGTMMUONSA-N. The full InChI is InChI=1S/C22H36N4O6S/c1-14(2)13-16(19(27)24-18(21(29)23-6)22(3,4)5)17(20(28)25-30)26(7)33(31,32)15-11-9-8-10-12-15/h8-12,14,16-18,30H,13H2,1-7H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,18-/m1/s1.
What are the key properties of (2R,3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R,3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 484.62 g/mol, XLogP of 1.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10600908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).