N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide

C27H27N5O6S — CID 137287436

IUPACN-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)NO
InChIInChI=1S/C27H27N5O6S/c1-16(2)23(26(34)31-36)32-39(37,38)20-12-10-18(11-13-20)19-7-5-6-17(14-19)15-28-27(35)24-29-22-9-4-3-8-21(22)25(33)30-24/h3-14,16,23,32,36H,15H2,1-2H3,(H,28,35)(H,31,34)(H,29,30,33)/t23-/m0/s1
InChIKeyIWQSGINKBSWILJ-QHCPKHFHSA-N
MW549.61 g/mol
LogP2.33
Rot. Bonds9

About N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide

N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 137287436) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID137287436
Molecular FormulaC27H27N5O6S
Molecular Weight549.61 g/mol
Exact Mass549.17
IUPAC NameN-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)NO
InChIInChI=1S/C27H27N5O6S/c1-16(2)23(26(34)31-36)32-39(37,38)20-12-10-18(11-13-20)19-7-5-6-17(14-19)15-28-27(35)24-29-22-9-4-3-8-21(22)25(33)30-24/h3-14,16,23,32,36H,15H2,1-2H3,(H,28,35)(H,31,34)(H,29,30,33)/t23-/m0/s1
InChIKeyIWQSGINKBSWILJ-QHCPKHFHSA-N
XLogP2.33
TPSA170.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 52.33
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 N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{[4'-({2-[acetyl(hydroxy)amino]-3-methylbutyl}sulfonyl)biphenyl-3-yl]methyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide
CID 136054475
N-{[4'-({2-[(aminocarbonyl)(hydroxy)amino]-3-methylbutyl}sulfonyl)biphenyl-3-yl]methyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide
CID 136054490
N-{[4'-({2-[formyl(hydroxy)amino]-3-methylbutyl}sulfonyl)biphenyl-3-yl]methyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide
CID 136054516
N-{[3'-({[(4-oxo-3,4-dihydroquinazolin-2-yl)carbonyl]amino}methyl)biphenyl-4-yl]sulfonyl}valine
CID 136380958
(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
2-(3-benzyl-6-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 168273072
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 168273363
2-(3-benzyl-6-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 168275640
2-[[2-[5-(tert-butylcarbamoylamino)-3-chloro-2-(2-cyclohexylethyl)-6-oxopyrazin-1-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylbenzamide
CID 127046122
N-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 132609300
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 132609302
N-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]-2-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
CID 132609303

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 137287436) is N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)NO.
What is the InChIKey of N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is IWQSGINKBSWILJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-16(2)23(26(34)31-36)32-39(37,38)20-12-10-18(11-13-20)19-7-5-6-17(14-19)15-28-27(35)24-29-22-9-4-3-8-21(22)25(33)30-24/h3-14,16,23,32,36H,15H2,1-2H3,(H,28,35)(H,31,34)(H,29,30,33)/t23-/m0/s1.
What are the key properties of N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide?
N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 2.33, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]methyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 137287436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).