2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid

C24H24F2N6O8S — CID 169178876

IUPAC2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(F)cc(C2=NNC(c3cc(CN(CC(=O)O)CC(=O)O)cc(SF)c3)=NN2)c1
InChIInChI=1S/C24H24F2N6O8S/c25-17-3-13(7-31(9-19(33)34)10-20(35)36)1-15(5-17)23-27-29-24(30-28-23)16-2-14(4-18(6-16)41-26)8-32(11-21(37)38)12-22(39)40/h1-6H,7-12H2,(H,27,28)(H,29,30)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyXPVKYGQHCCIAEW-UHFFFAOYSA-N
MW594.55 g/mol
LogP0.96
Rot. Bonds15

About 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 169178876) has the molecular formula C24H24F2N6O8S and a molecular weight of 594.55 g/mol. Its IUPAC name is 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID169178876
Molecular FormulaC24H24F2N6O8S
Molecular Weight594.55 g/mol
Exact Mass594.13
IUPAC Name2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(F)cc(C2=NNC(c3cc(CN(CC(=O)O)CC(=O)O)cc(SF)c3)=NN2)c1
InChIInChI=1S/C24H24F2N6O8S/c25-17-3-13(7-31(9-19(33)34)10-20(35)36)1-15(5-17)23-27-29-24(30-28-23)16-2-14(4-18(6-16)41-26)8-32(11-21(37)38)12-22(39)40/h1-6H,7-12H2,(H,27,28)(H,29,30)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyXPVKYGQHCCIAEW-UHFFFAOYSA-N
XLogP0.96
TPSA204.46 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.55
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid (CID 169178876) is 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cc(F)cc(C2=NNC(c3cc(CN(CC(=O)O)CC(=O)O)cc(SF)c3)=NN2)c1.
What is the InChIKey of 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is XPVKYGQHCCIAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O8S/c25-17-3-13(7-31(9-19(33)34)10-20(35)36)1-15(5-17)23-27-29-24(30-28-23)16-2-14(4-18(6-16)41-26)8-32(11-21(37)38)12-22(39)40/h1-6H,7-12H2,(H,27,28)(H,29,30)(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 594.55 g/mol, XLogP of 0.96, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[6-[3-[[bis(carboxymethyl)amino]methyl]-5-fluorosulfanylphenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-5-fluorophenyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 169178876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).