methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C26H33N5O5S — CID 58809167

IUPACmethyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H33N5O5S/c1-18(2)24(26(32)36-4)29-25-21-7-5-6-8-22(21)27-23(28-25)17-30-13-15-31(16-14-30)37(33,34)20-11-9-19(35-3)10-12-20/h5-12,18,24H,13-17H2,1-4H3,(H,27,28,29)/t24-/m0/s1
InChIKeyIBTCJDNDRRJROO-DEOSSOPVSA-N
MW527.65 g/mol
LogP2.75
Rot. Bonds9

About methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58809167) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58809167
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Namemethyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H33N5O5S/c1-18(2)24(26(32)36-4)29-25-21-7-5-6-8-22(21)27-23(28-25)17-30-13-15-31(16-14-30)37(33,34)20-11-9-19(35-3)10-12-20/h5-12,18,24H,13-17H2,1-4H3,(H,27,28,29)/t24-/m0/s1
InChIKeyIBTCJDNDRRJROO-DEOSSOPVSA-N
XLogP2.75
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58809167) is methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is IBTCJDNDRRJROO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-18(2)24(26(32)36-4)29-25-21-7-5-6-8-22(21)27-23(28-25)17-30-13-15-31(16-14-30)37(33,34)20-11-9-19(35-3)10-12-20/h5-12,18,24H,13-17H2,1-4H3,(H,27,28,29)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 527.65 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58809167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).