(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide

C24H35N5O6S — CID 10649665

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C24H35N5O6S/c1-14(2)12-17(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)18-9-7-8-15-13-26-11-10-16(15)18/h7-11,13-14,17,19-20,29,33H,12H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t17-,19+,20-/m1/s1
InChIKeyDNFCKYUQJJTPGW-YZGWKJHDSA-N
MW521.64 g/mol
LogP1.33
Rot. Bonds10

About (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide (PubChem CID 10649665) has the molecular formula C24H35N5O6S and a molecular weight of 521.64 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide
PubChem CID10649665
Molecular FormulaC24H35N5O6S
Molecular Weight521.64 g/mol
Exact Mass521.23
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C24H35N5O6S/c1-14(2)12-17(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)18-9-7-8-15-13-26-11-10-16(15)18/h7-11,13-14,17,19-20,29,33H,12H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t17-,19+,20-/m1/s1
InChIKeyDNFCKYUQJJTPGW-YZGWKJHDSA-N
XLogP1.33
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 51.33
H-Bond Donors ≤ 55
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'}

Analyze (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide with MolForge

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Related Compounds

CID 11976582
CID 11976582
CID 16121514
CID 16121514
CID 70687789
CID 70687789
CID 70687791
CID 70687791
CID 53245473
CID 53245473
CID 57391224
CID 57391224
CID 57394729
CID 57394729
CID 10602071
CID 10602071
CID 10602072
CID 10602072
CID 10698171
CID 10698171
CID 10719196
CID 10719196
CID 10770060
CID 10770060

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide (CID 10649665) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide?
The InChIKey is DNFCKYUQJJTPGW-YZGWKJHDSA-N. The full InChI is InChI=1S/C24H35N5O6S/c1-14(2)12-17(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)18-9-7-8-15-13-26-11-10-16(15)18/h7-11,13-14,17,19-20,29,33H,12H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t17-,19+,20-/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide has a molecular weight of 521.64 g/mol, XLogP of 1.33, 10 rotatable bonds, 5 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-3-(isoquinolin-5-ylsulfonylamino)-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10649665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).