3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C27H25N3O6S — CID 22092797

IUPAC3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3ccc[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C27H25N3O6S/c1-36-24-13-12-20(19-9-5-10-21(15-19)29-27(33)22-11-6-14-28-22)16-25(24)37(34,35)30-23(17-26(31)32)18-7-3-2-4-8-18/h2-16,23,28,30H,17H2,1H3,(H,29,33)(H,31,32)
InChIKeyWEMRESZOOLVBDF-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.44
Rot. Bonds10

About 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092797) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22092797
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3ccc[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C27H25N3O6S/c1-36-24-13-12-20(19-9-5-10-21(15-19)29-27(33)22-11-6-14-28-22)16-25(24)37(34,35)30-23(17-26(31)32)18-7-3-2-4-8-18/h2-16,23,28,30H,17H2,1H3,(H,29,33)(H,31,32)
InChIKeyWEMRESZOOLVBDF-UHFFFAOYSA-N
XLogP4.44
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092797) is 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)c3ccc[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is WEMRESZOOLVBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-36-24-13-12-20(19-9-5-10-21(15-19)29-27(33)22-11-6-14-28-22)16-25(24)37(34,35)30-23(17-26(31)32)18-7-3-2-4-8-18/h2-16,23,28,30H,17H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 519.58 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).