2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate

C26H31N7O5S — CID 59352986

IUPAC2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1ccc(CCOC(=O)[C@@H](N)C(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C26H31N7O5S/c1-16(2)23(27)26(34)38-12-11-17-9-10-18(37-4)13-21(17)31-24-25(30-20-8-6-5-7-19(20)29-24)32-39(35,36)22-14-33(3)15-28-22/h5-10,13-16,23H,11-12,27H2,1-4H3,(H,29,31)(H,30,32)/t23-/m0/s1
InChIKeySQWGXGDJFLQGJM-QHCPKHFHSA-N
MW553.65 g/mol
LogP2.99
Rot. Bonds11

About 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate

2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 59352986) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate
PubChem CID59352986
Molecular FormulaC26H31N7O5S
Molecular Weight553.65 g/mol
Exact Mass553.21
IUPAC Name2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1ccc(CCOC(=O)[C@@H](N)C(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C26H31N7O5S/c1-16(2)23(27)26(34)38-12-11-17-9-10-18(37-4)13-21(17)31-24-25(30-20-8-6-5-7-19(20)29-24)32-39(35,36)22-14-33(3)15-28-22/h5-10,13-16,23H,11-12,27H2,1-4H3,(H,29,31)(H,30,32)/t23-/m0/s1
InChIKeySQWGXGDJFLQGJM-QHCPKHFHSA-N
XLogP2.99
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate (CID 59352986) is 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate is COc1ccc(CCOC(=O)[C@@H](N)C(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is SQWGXGDJFLQGJM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N7O5S/c1-16(2)23(27)26(34)38-12-11-17-9-10-18(37-4)13-21(17)31-24-25(30-20-8-6-5-7-19(20)29-24)32-39(35,36)22-14-33(3)15-28-22/h5-10,13-16,23H,11-12,27H2,1-4H3,(H,29,31)(H,30,32)/t23-/m0/s1.
What are the key properties of 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate?
2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 553.65 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 59352986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).