2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid

C34H40N4O5S — CID 69493189

IUPAC2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid
SMILESCc1nc(Oc2ccc(SCC(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H40N4O5S/c1-24-26(7-12-32(35-24)43-29-8-10-30(11-9-29)44-23-33(39)40)21-36-17-13-28(14-18-36)38-31(25-5-3-2-4-6-25)22-37(34(38)41)27-15-19-42-20-16-27/h2-12,27-28,31H,13-23H2,1H3,(H,39,40)
InChIKeyVHSYJDYWOYKWJY-UHFFFAOYSA-N
MW616.78 g/mol
LogP5.98
Rot. Bonds10

About 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid

2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid (PubChem CID 69493189) has the molecular formula C34H40N4O5S and a molecular weight of 616.78 g/mol. Its IUPAC name is 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid
PubChem CID69493189
Molecular FormulaC34H40N4O5S
Molecular Weight616.78 g/mol
Exact Mass616.27
IUPAC Name2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid
SMILESCc1nc(Oc2ccc(SCC(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H40N4O5S/c1-24-26(7-12-32(35-24)43-29-8-10-30(11-9-29)44-23-33(39)40)21-36-17-13-28(14-18-36)38-31(25-5-3-2-4-6-25)22-37(34(38)41)27-15-19-42-20-16-27/h2-12,27-28,31H,13-23H2,1H3,(H,39,40)
InChIKeyVHSYJDYWOYKWJY-UHFFFAOYSA-N
XLogP5.98
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid (CID 69493189) is 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid is Cc1nc(Oc2ccc(SCC(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1.
What is the InChIKey of 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid?
The InChIKey is VHSYJDYWOYKWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O5S/c1-24-26(7-12-32(35-24)43-29-8-10-30(11-9-29)44-23-33(39)40)21-36-17-13-28(14-18-36)38-31(25-5-3-2-4-6-25)22-37(34(38)41)27-15-19-42-20-16-27/h2-12,27-28,31H,13-23H2,1H3,(H,39,40).
What are the key properties of 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid?
2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid has a molecular weight of 616.78 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]sulfanylacetic acid is sourced from PubChem (CID 69493189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).