2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

C28H28N4O5S — CID 118689860

IUPAC2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C28H28N4O5S/c1-2-37-23-8-5-7-22(17-23)21-14-12-20(13-15-21)18-28(29,38(35,36)26-11-3-4-16-30-26)24-9-6-10-25(32-24)31-19-27(33)34/h3-17H,2,18-19,29H2,1H3,(H,31,32)(H,33,34)
InChIKeyFMZIKXKBKYGTTD-UHFFFAOYSA-N
MW532.62 g/mol
LogP3.87
Rot. Bonds11

About 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 118689860) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
PubChem CID118689860
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Name2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C28H28N4O5S/c1-2-37-23-8-5-7-22(17-23)21-14-12-20(13-15-21)18-28(29,38(35,36)26-11-3-4-16-30-26)24-9-6-10-25(32-24)31-19-27(33)34/h3-17H,2,18-19,29H2,1H3,(H,31,32)(H,33,34)
InChIKeyFMZIKXKBKYGTTD-UHFFFAOYSA-N
XLogP3.87
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (CID 118689860) is 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is CCOc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is FMZIKXKBKYGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-2-37-23-8-5-7-22(17-23)21-14-12-20(13-15-21)18-28(29,38(35,36)26-11-3-4-16-30-26)24-9-6-10-25(32-24)31-19-27(33)34/h3-17H,2,18-19,29H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 532.62 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 118689860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).