(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide

C23H34N6O7S — CID 135506889

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2c(=O)[nH]cnc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C23H34N6O7S/c1-12(2)10-14(20(31)27-18(22(33)24-6)23(3,4)5)17(21(32)28-34)29-37(35,36)15-9-7-8-13-16(15)25-11-26-19(13)30/h7-9,11-12,14,17-18,29,34H,10H2,1-6H3,(H,24,33)(H,27,31)(H,28,32)(H,25,26,30)/t14-,17+,18-/m1/s1
InChIKeyWOGYYBSXXNJSRS-FHLIZLRMSA-N
MW538.63 g/mol
LogP0.01
Rot. Bonds10

About (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide (PubChem CID 135506889) has the molecular formula C23H34N6O7S and a molecular weight of 538.63 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-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide
PubChem CID135506889
Molecular FormulaC23H34N6O7S
Molecular Weight538.63 g/mol
Exact Mass538.22
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2c(=O)[nH]cnc12)C(=O)NO)C(C)(C)C
InChIInChI=1S/C23H34N6O7S/c1-12(2)10-14(20(31)27-18(22(33)24-6)23(3,4)5)17(21(32)28-34)29-37(35,36)15-9-7-8-13-16(15)25-11-26-19(13)30/h7-9,11-12,14,17-18,29,34H,10H2,1-6H3,(H,24,33)(H,27,31)(H,28,32)(H,25,26,30)/t14-,17+,18-/m1/s1
InChIKeyWOGYYBSXXNJSRS-FHLIZLRMSA-N
XLogP0.01
TPSA199.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-6-yl)sulfonylamino]butanediamide
CID 135485671
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[6-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxoquinazolin-3(4H)-yl]acetamide
CID 3238145
N-butyl-2-[6-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxoquinazolin-3(4H)-yl]acetamide
CID 16002132
N-[3-(diethylamino)propyl]-2-[6-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxoquinazolin-3(4H)-yl]acetamide
CID 16194607
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]acetamide
CID 30839267
1-{[6-[(4-methylpiperidin-1-yl)sulfonyl]-4-oxoquinazolin-3(4H)-yl]acetyl}piperidine-4-carboxamide
CID 4078231
N-Cycloheptyl-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-4-oxo-3,4-dihydroquinazolin-3-YL}acetamide
CID 15994632
N-butan-2-yl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide
CID 16000187
N-[2-(dimethylamino)ethyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide
CID 16002124
N-Cyclohexyl-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-4-oxo-3,4-dihydroquinazolin-3-YL}acetamide
CID 22334264
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 25530074
2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-yl-2-sulfamoylphenyl)acetamide
CID 89896486

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-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide (CID 135506889) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]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-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2c(=O)[nH]cnc12)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-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide?
The InChIKey is WOGYYBSXXNJSRS-FHLIZLRMSA-N. The full InChI is InChI=1S/C23H34N6O7S/c1-12(2)10-14(20(31)27-18(22(33)24-6)23(3,4)5)17(21(32)28-34)29-37(35,36)15-9-7-8-13-16(15)25-11-26-19(13)30/h7-9,11-12,14,17-18,29,34H,10H2,1-6H3,(H,24,33)(H,27,31)(H,28,32)(H,25,26,30)/t14-,17+,18-/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-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide has a molecular weight of 538.63 g/mol, XLogP of 0.01, 10 rotatable bonds, 6 hydrogen bond donors, and 8 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-[(4-oxo-3H-quinazolin-8-yl)sulfonylamino]butanediamide is sourced from PubChem (CID 135506889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).