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

C28H29N5O5S — CID 133081883

IUPAC2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)n1
InChIInChI=1S/C28H29N5O5S/c1-2-17-38-26-10-6-8-24(32-26)22-14-12-21(13-15-22)19-33(39(36,37)27-11-3-4-16-29-27)20-23-7-5-9-25(31-23)30-18-28(34)35/h3-16H,2,17-20H2,1H3,(H,30,31)(H,34,35)
InChIKeyIQIFSJFWMXVZKV-UHFFFAOYSA-N
MW547.64 g/mol
LogP4.22
Rot. Bonds13

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

2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 133081883) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID133081883
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC Name2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)n1
InChIInChI=1S/C28H29N5O5S/c1-2-17-38-26-10-6-8-24(32-26)22-14-12-21(13-15-22)19-33(39(36,37)27-11-3-4-16-29-27)20-23-7-5-9-25(31-23)30-18-28(34)35/h3-16H,2,17-20H2,1H3,(H,30,31)(H,34,35)
InChIKeyIQIFSJFWMXVZKV-UHFFFAOYSA-N
XLogP4.22
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 54.22
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-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 133081883) is 2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CCCOc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)n1.
What is the InChIKey of 2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is IQIFSJFWMXVZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-2-17-38-26-10-6-8-24(32-26)22-14-12-21(13-15-22)19-33(39(36,37)27-11-3-4-16-29-27)20-23-7-5-9-25(31-23)30-18-28(34)35/h3-16H,2,17-20H2,1H3,(H,30,31)(H,34,35).
What are the key properties of 2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 547.64 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(6-propoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 133081883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).