(2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C21H36N6O7S2 — CID 11071679

IUPAC(2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-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](NS(=O)(=O)c1sc(NC(C)=O)nc1C)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H36N6O7S2/c1-10(2)9-13(16(29)25-15(18(31)22-8)21(5,6)7)14(17(30)26-32)27-36(33,34)19-11(3)23-20(35-19)24-12(4)28/h10,13-15,27,32H,9H2,1-8H3,(H,22,31)(H,25,29)(H,26,30)(H,23,24,28)/t13-,14+,15-/m1/s1
InChIKeyRFIHGRCPBRANNE-QLFBSQMISA-N
MW548.69 g/mol
LogP0.50
Rot. Bonds11

About (2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 11071679) has the molecular formula C21H36N6O7S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is (2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID11071679
Molecular FormulaC21H36N6O7S2
Molecular Weight548.69 g/mol
Exact Mass548.21
IUPAC Name(2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-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](NS(=O)(=O)c1sc(NC(C)=O)nc1C)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H36N6O7S2/c1-10(2)9-13(16(29)25-15(18(31)22-8)21(5,6)7)14(17(30)26-32)27-36(33,34)19-11(3)23-20(35-19)24-12(4)28/h10,13-15,27,32H,9H2,1-8H3,(H,22,31)(H,25,29)(H,26,30)(H,23,24,28)/t13-,14+,15-/m1/s1
InChIKeyRFIHGRCPBRANNE-QLFBSQMISA-N
XLogP0.50
TPSA195.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 11071679) is (2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-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-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-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](NS(=O)(=O)c1sc(NC(C)=O)nc1C)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is RFIHGRCPBRANNE-QLFBSQMISA-N. The full InChI is InChI=1S/C21H36N6O7S2/c1-10(2)9-13(16(29)25-15(18(31)22-8)21(5,6)7)14(17(30)26-32)27-36(33,34)19-11(3)23-20(35-19)24-12(4)28/h10,13-15,27,32H,9H2,1-8H3,(H,22,31)(H,25,29)(H,26,30)(H,23,24,28)/t13-,14+,15-/m1/s1.
What are the key properties of (2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 548.69 g/mol, XLogP of 0.50, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 11071679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).