2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C27H27N5O5S — CID 86295737

IUPAC2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)n1
InChIInChI=1S/C27H27N5O5S/c1-2-37-25-10-6-8-23(31-25)21-14-12-20(13-15-21)18-32(38(35,36)26-11-3-4-16-28-26)19-22-7-5-9-24(30-22)29-17-27(33)34/h3-16H,2,17-19H2,1H3,(H,29,30)(H,33,34)
InChIKeyVKOSBVGHKZYMPV-UHFFFAOYSA-N
MW533.61 g/mol
LogP3.82
Rot. Bonds12

About 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 86295737) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID86295737
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Name2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)n1
InChIInChI=1S/C27H27N5O5S/c1-2-37-25-10-6-8-23(31-25)21-14-12-20(13-15-21)18-32(38(35,36)26-11-3-4-16-28-26)19-22-7-5-9-24(30-22)29-17-27(33)34/h3-16H,2,17-19H2,1H3,(H,29,30)(H,33,34)
InChIKeyVKOSBVGHKZYMPV-UHFFFAOYSA-N
XLogP3.82
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 86295737) is 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)n1.
What is the InChIKey of 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is VKOSBVGHKZYMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-2-37-25-10-6-8-23(31-25)21-14-12-20(13-15-21)18-32(38(35,36)26-11-3-4-16-28-26)19-22-7-5-9-24(30-22)29-17-27(33)34/h3-16H,2,17-19H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 533.61 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 86295737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).