methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate

C26H32N6O5S — CID 58808990

IUPACmethyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C26H32N6O5S/c1-17(2)23(24(27)33)30-25-18-8-4-6-10-20(18)28-22(29-25)16-31-12-14-32(15-13-31)38(35,36)21-11-7-5-9-19(21)26(34)37-3/h4-11,17,23H,12-16H2,1-3H3,(H2,27,33)(H,28,29,30)/t23-/m0/s1
InChIKeyDWZDZJHBGSRIHT-QHCPKHFHSA-N
MW540.65 g/mol
LogP1.84
Rot. Bonds9

About methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate

methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 58808990) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID58808990
Molecular FormulaC26H32N6O5S
Molecular Weight540.65 g/mol
Exact Mass540.22
IUPAC Namemethyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C26H32N6O5S/c1-17(2)23(24(27)33)30-25-18-8-4-6-10-20(18)28-22(29-25)16-31-12-14-32(15-13-31)38(35,36)21-11-7-5-9-19(21)26(34)37-3/h4-11,17,23H,12-16H2,1-3H3,(H2,27,33)(H,28,29,30)/t23-/m0/s1
InChIKeyDWZDZJHBGSRIHT-QHCPKHFHSA-N
XLogP1.84
TPSA147.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

Ethyl 4-[4-(2-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzoate
CID 40225225
Ethyl 4-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzoate
CID 40225226
2-[[4-(2-Thiophen-2-yl-4-quinazolinyl)-1-piperazinyl]sulfonyl]benzoic acid ethyl ester
CID 44246455
Ethyl 3-{[6-(piperidine-1-sulfonyl)quinolin-2-YL]amino}benzoate
CID 16024726
methyl (2S)-2-[[2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58808932
methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809150
methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809286
methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809739
methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809765
methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate
CID 68678804
Methyl 4-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate
CID 122624112
Methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate
CID 122632233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate (CID 58808990) is methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1.
What is the InChIKey of methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is DWZDZJHBGSRIHT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-17(2)23(24(27)33)30-25-18-8-4-6-10-20(18)28-22(29-25)16-31-12-14-32(15-13-31)38(35,36)21-11-7-5-9-19(21)26(34)37-3/h4-11,17,23H,12-16H2,1-3H3,(H2,27,33)(H,28,29,30)/t23-/m0/s1.
What are the key properties of methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate?
methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 540.65 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 58808990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).