6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C22H29N5O4S — CID 67746099

IUPAC6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)CN(C(N)=NS(N)(=O)=O)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C22H29N5O4S/c1-16(2)15-27(22(23)26-32(24,30)31)19-9-5-7-17(13-19)20(10-3-4-11-21(28)29)18-8-6-12-25-14-18/h5-10,12-14,16H,3-4,11,15H2,1-2H3,(H2,23,26)(H,28,29)(H2,24,30,31)
InChIKeyCCAOIBXWTKEDGH-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.75
Rot. Bonds10

About 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 67746099) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID67746099
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)CN(C(N)=NS(N)(=O)=O)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C22H29N5O4S/c1-16(2)15-27(22(23)26-32(24,30)31)19-9-5-7-17(13-19)20(10-3-4-11-21(28)29)18-8-6-12-25-14-18/h5-10,12-14,16H,3-4,11,15H2,1-2H3,(H2,23,26)(H,28,29)(H2,24,30,31)
InChIKeyCCAOIBXWTKEDGH-UHFFFAOYSA-N
XLogP2.75
TPSA151.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Terbogrel
CID 6449876
6-{3-[2-cyano-1-cyclopropylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 9930263
6-{3-[2-cyano-1-(3-pyridylmethylamino)-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10503252
6-{3-[2-cyano-1-isopropylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10524500
7-{3-[1-(tert-butylamino)-2-cyano-(Z)-1-iminomethylamino]phenyl}-7-(3-pyridyl)-(E)-6-heptenoic acid
CID 10526115
6-{3-[2-cyano-1-cyclohexylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10526677
(5E)-6-(3-{[(E)-amino(cyanoimino)methyl]amino}phenyl)-6-pyridin-3-ylhex-5-enoic acid
CID 10545734
6-{3-[2-cyano-1-isopentylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10550018
(E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10552843
6-{3-[2-cyano-1-dimethylamino-(Z)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10619606
Terbogel
CID 10669025
6-{3-[2-cyano-1-isobutylamino-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10669026

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 67746099) is 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CC(C)CN(C(N)=NS(N)(=O)=O)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is CCAOIBXWTKEDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-16(2)15-27(22(23)26-32(24,30)31)19-9-5-7-17(13-19)20(10-3-4-11-21(28)29)18-8-6-12-25-14-18/h5-10,12-14,16H,3-4,11,15H2,1-2H3,(H2,23,26)(H,28,29)(H2,24,30,31).
What are the key properties of 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 459.57 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 67746099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).