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

C27H27N5O5S — CID 118689925

IUPAC2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cc(-c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)ccn1
InChIInChI=1S/C27H27N5O5S/c1-2-37-24-16-21(13-15-29-24)20-11-9-19(10-12-20)17-27(28,38(35,36)25-8-3-4-14-30-25)22-6-5-7-23(32-22)31-18-26(33)34/h3-16H,2,17-18,28H2,1H3,(H,31,32)(H,33,34)
InChIKeyZHQMYXVIKSAAND-UHFFFAOYSA-N
MW533.61 g/mol
LogP3.26
Rot. Bonds11

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

2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 118689925) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
PubChem CID118689925
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Name2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCOc1cc(-c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)ccn1
InChIInChI=1S/C27H27N5O5S/c1-2-37-24-16-21(13-15-29-24)20-11-9-19(10-12-20)17-27(28,38(35,36)25-8-3-4-14-30-25)22-6-5-7-23(32-22)31-18-26(33)34/h3-16H,2,17-18,28H2,1H3,(H,31,32)(H,33,34)
InChIKeyZHQMYXVIKSAAND-UHFFFAOYSA-N
XLogP3.26
TPSA157.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (CID 118689925) is 2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is CCOc1cc(-c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)ccn1.
What is the InChIKey of 2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ZHQMYXVIKSAAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-2-37-24-16-21(13-15-29-24)20-11-9-19(10-12-20)17-27(28,38(35,36)25-8-3-4-14-30-25)22-6-5-7-23(32-22)31-18-26(33)34/h3-16H,2,17-18,28H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 533.61 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 118689925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).