2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

C27H32N2O5S — CID 22708290

IUPAC2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1cc(C)c(NC(=O)CN(Cc2ccc(SC(C)(C)C(=O)O)cc2)Cc2ccco2)cc1C
InChIInChI=1S/C27H32N2O5S/c1-18-14-24(33-5)19(2)13-23(18)28-25(30)17-29(16-21-7-6-12-34-21)15-20-8-10-22(11-9-20)35-27(3,4)26(31)32/h6-14H,15-17H2,1-5H3,(H,28,30)(H,31,32)
InChIKeyMEWVKOCDTZESAU-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.50
Rot. Bonds11

About 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 22708290) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID22708290
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1cc(C)c(NC(=O)CN(Cc2ccc(SC(C)(C)C(=O)O)cc2)Cc2ccco2)cc1C
InChIInChI=1S/C27H32N2O5S/c1-18-14-24(33-5)19(2)13-23(18)28-25(30)17-29(16-21-7-6-12-34-21)15-20-8-10-22(11-9-20)35-27(3,4)26(31)32/h6-14H,15-17H2,1-5H3,(H,28,30)(H,31,32)
InChIKeyMEWVKOCDTZESAU-UHFFFAOYSA-N
XLogP5.50
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 22708290) is 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is COc1cc(C)c(NC(=O)CN(Cc2ccc(SC(C)(C)C(=O)O)cc2)Cc2ccco2)cc1C.
What is the InChIKey of 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is MEWVKOCDTZESAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-18-14-24(33-5)19(2)13-23(18)28-25(30)17-29(16-21-7-6-12-34-21)15-20-8-10-22(11-9-20)35-27(3,4)26(31)32/h6-14H,15-17H2,1-5H3,(H,28,30)(H,31,32).
What are the key properties of 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 496.63 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 22708290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).