2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate

C46H73N7O11S — CID 153224648

IUPAC2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate
SMILESCc1c(C#N)c(NCCOC(C)(C)C(=O)CCCCCO)nc(NCCOC(C)(C)C(=O)CCCCCO)c1/N=N/c1ccc(S(=O)(=O)CCN(C)CCOC(=O)CCCCCO)cc1
InChIInChI=1S/C46H73N7O11S/c1-35-38(34-47)43(48-23-30-63-45(2,3)39(57)16-10-7-13-27-54)50-44(49-24-31-64-46(4,5)40(58)17-11-8-14-28-55)42(35)52-51-36-19-21-37(22-20-36)65(60,61)33-26-53(6)25-32-62-41(59)18-12-9-15-29-56/h19-22,54-56H,7-18,23-33H2,1-6H3,(H2,48,49,50)/b52-51+
InChIKeyWOISCYIYNBTXER-WYYOLBRMSA-N
MW932.19 g/mol
LogP6.14
Rot. Bonds36

About 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate

2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate (PubChem CID 153224648) has the molecular formula C46H73N7O11S and a molecular weight of 932.19 g/mol. Its IUPAC name is 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate.

Molecular Properties

Compound Name2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate
PubChem CID153224648
Molecular FormulaC46H73N7O11S
Molecular Weight932.19 g/mol
Exact Mass931.51
IUPAC Name2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate
SMILESCc1c(C#N)c(NCCOC(C)(C)C(=O)CCCCCO)nc(NCCOC(C)(C)C(=O)CCCCCO)c1/N=N/c1ccc(S(=O)(=O)CCN(C)CCOC(=O)CCCCCO)cc1
InChIInChI=1S/C46H73N7O11S/c1-35-38(34-47)43(48-23-30-63-45(2,3)39(57)16-10-7-13-27-54)50-44(49-24-31-64-46(4,5)40(58)17-11-8-14-28-55)42(35)52-51-36-19-21-37(22-20-36)65(60,61)33-26-53(6)25-32-62-41(59)18-12-9-15-29-56/h19-22,54-56H,7-18,23-33H2,1-6H3,(H2,48,49,50)/b52-51+
InChIKeyWOISCYIYNBTXER-WYYOLBRMSA-N
XLogP6.14
TPSA262.43 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.19
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate?
The IUPAC name of 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate (CID 153224648) is 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate.
What is the SMILES notation for 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate?
The canonical SMILES for 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate is Cc1c(C#N)c(NCCOC(C)(C)C(=O)CCCCCO)nc(NCCOC(C)(C)C(=O)CCCCCO)c1/N=N/c1ccc(S(=O)(=O)CCN(C)CCOC(=O)CCCCCO)cc1.
What is the InChIKey of 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate?
The InChIKey is WOISCYIYNBTXER-WYYOLBRMSA-N. The full InChI is InChI=1S/C46H73N7O11S/c1-35-38(34-47)43(48-23-30-63-45(2,3)39(57)16-10-7-13-27-54)50-44(49-24-31-64-46(4,5)40(58)17-11-8-14-28-55)42(35)52-51-36-19-21-37(22-20-36)65(60,61)33-26-53(6)25-32-62-41(59)18-12-9-15-29-56/h19-22,54-56H,7-18,23-33H2,1-6H3,(H2,48,49,50)/b52-51+.
What are the key properties of 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate?
2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate has a molecular weight of 932.19 g/mol, XLogP of 6.14, 36 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate is sourced from PubChem (CID 153224648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).