3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C26H28N4O4S — CID 67562712

IUPAC3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc(CCc2cccc(NC3=NCCN3)c2)c1)c1ccccc1
InChIInChI=1S/C26H28N4O4S/c31-25(32)18-24(21-8-2-1-3-9-21)30-35(33,34)23-11-5-7-20(17-23)13-12-19-6-4-10-22(16-19)29-26-27-14-15-28-26/h1-11,16-17,24,30H,12-15,18H2,(H,31,32)(H2,27,28,29)
InChIKeyXSXNMCFXUNDPFA-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.34
Rot. Bonds10

About 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 67562712) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID67562712
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc(CCc2cccc(NC3=NCCN3)c2)c1)c1ccccc1
InChIInChI=1S/C26H28N4O4S/c31-25(32)18-24(21-8-2-1-3-9-21)30-35(33,34)23-11-5-7-20(17-23)13-12-19-6-4-10-22(16-19)29-26-27-14-15-28-26/h1-11,16-17,24,30H,12-15,18H2,(H,31,32)(H2,27,28,29)
InChIKeyXSXNMCFXUNDPFA-UHFFFAOYSA-N
XLogP3.34
TPSA119.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 67562712) is 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)CC(NS(=O)(=O)c1cccc(CCc2cccc(NC3=NCCN3)c2)c1)c1ccccc1.
What is the InChIKey of 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is XSXNMCFXUNDPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c31-25(32)18-24(21-8-2-1-3-9-21)30-35(33,34)23-11-5-7-20(17-23)13-12-19-6-4-10-22(16-19)29-26-27-14-15-28-26/h1-11,16-17,24,30H,12-15,18H2,(H,31,32)(H2,27,28,29).
What are the key properties of 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 492.60 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67562712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).