3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H30F2N4O6S — CID 22752159

IUPAC3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(CNC(CCCN)C(F)F)cc3)C2SC1
InChIInChI=1S/C24H30F2N4O6S/c1-13(31)36-11-16-12-37-23-19(22(33)30(23)20(16)24(34)35)29-18(32)9-14-4-6-15(7-5-14)10-28-17(21(25)26)3-2-8-27/h4-7,17,19,21,23,28H,2-3,8-12,27H2,1H3,(H,29,32)(H,34,35)
InChIKeyJJKOKLSRYNNCBY-UHFFFAOYSA-N
MW540.59 g/mol
LogP0.99
Rot. Bonds13

About 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22752159) has the molecular formula C24H30F2N4O6S and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22752159
Molecular FormulaC24H30F2N4O6S
Molecular Weight540.59 g/mol
Exact Mass540.19
IUPAC Name3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(CNC(CCCN)C(F)F)cc3)C2SC1
InChIInChI=1S/C24H30F2N4O6S/c1-13(31)36-11-16-12-37-23-19(22(33)30(23)20(16)24(34)35)29-18(32)9-14-4-6-15(7-5-14)10-28-17(21(25)26)3-2-8-27/h4-7,17,19,21,23,28H,2-3,8-12,27H2,1H3,(H,29,32)(H,34,35)
InChIKeyJJKOKLSRYNNCBY-UHFFFAOYSA-N
XLogP0.99
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22752159) is 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(CNC(CCCN)C(F)F)cc3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JJKOKLSRYNNCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O6S/c1-13(31)36-11-16-12-37-23-19(22(33)30(23)20(16)24(34)35)29-18(32)9-14-4-6-15(7-5-14)10-28-17(21(25)26)3-2-8-27/h4-7,17,19,21,23,28H,2-3,8-12,27H2,1H3,(H,29,32)(H,34,35).
What are the key properties of 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 540.59 g/mol, XLogP of 0.99, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[[2-[4-[[(5-amino-1,1-difluoropentan-2-yl)amino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22752159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).