2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C30H30N4O4S — CID 133081882

IUPAC2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC/C=C/c1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C30H30N4O4S/c1-2-3-8-23-9-6-10-26(19-23)25-16-14-24(15-17-25)21-34(39(37,38)29-13-4-5-18-31-29)22-27-11-7-12-28(33-27)32-20-30(35)36/h3-19H,2,20-22H2,1H3,(H,32,33)(H,35,36)/b8-3+
InChIKeyZBLZVRWGWQOELO-FPYGCLRLSA-N
MW542.66 g/mol
LogP5.45
Rot. Bonds12

About 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 133081882) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID133081882
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC/C=C/c1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C30H30N4O4S/c1-2-3-8-23-9-6-10-26(19-23)25-16-14-24(15-17-25)21-34(39(37,38)29-13-4-5-18-31-29)22-27-11-7-12-28(33-27)32-20-30(35)36/h3-19H,2,20-22H2,1H3,(H,32,33)(H,35,36)/b8-3+
InChIKeyZBLZVRWGWQOELO-FPYGCLRLSA-N
XLogP5.45
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 133081882) is 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CC/C=C/c1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ZBLZVRWGWQOELO-FPYGCLRLSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-2-3-8-23-9-6-10-26(19-23)25-16-14-24(15-17-25)21-34(39(37,38)29-13-4-5-18-31-29)22-27-11-7-12-28(33-27)32-20-30(35)36/h3-19H,2,20-22H2,1H3,(H,32,33)(H,35,36)/b8-3+.
What are the key properties of 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 542.66 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-[3-[(E)-but-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 133081882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).