ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate

C31H32N4O4S — CID 140704212

IUPACethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate
SMILESC=CCc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)OCC)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C31H32N4O4S/c1-3-9-23-10-7-11-26(20-23)25-17-15-24(16-18-25)21-31(32,40(37,38)29-14-5-6-19-33-29)27-12-8-13-28(35-27)34-22-30(36)39-4-2/h3,5-8,10-20H,1,4,9,21-22,32H2,2H3,(H,34,35)
InChIKeyKZPIAJSKPJBMBT-UHFFFAOYSA-N
MW556.69 g/mol
LogP4.68
Rot. Bonds12

About ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate

ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate (PubChem CID 140704212) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate
PubChem CID140704212
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Nameethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate
SMILESC=CCc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)OCC)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C31H32N4O4S/c1-3-9-23-10-7-11-26(20-23)25-17-15-24(16-18-25)21-31(32,40(37,38)29-14-5-6-19-33-29)27-12-8-13-28(35-27)34-22-30(36)39-4-2/h3,5-8,10-20H,1,4,9,21-22,32H2,2H3,(H,34,35)
InChIKeyKZPIAJSKPJBMBT-UHFFFAOYSA-N
XLogP4.68
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate with MolForge

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Related Compounds

2-[[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689860
2-[[6-[1-amino-2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689925
2-[[6-[1-amino-2-[4-(2-methylbutan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815588
2-[[6-[1-amino-2-[4-(2-prop-1-ynylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 118689906
ethyl 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetate
CID 86651788
ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 86295319
2-[[6-[2-[4-(2-ethoxy-4-pyridinyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
CID 118689965
2-[[6-[1-amino-2-(4-pentan-3-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 70815496
2-[6-[1-amino-2-[4-(3-ethoxyphenyl)phenyl]-1-thiophen-2-ylsulfonylethyl]-2-pyridinyl]acetic acid
CID 122422752
2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70815411
2-[[6-[1-amino-2-[4-(1-ethylcyclopropyl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid
CID 70815590
2-[[1-[6-[1-amino-2-(4-phenylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
CID 68649861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate (CID 140704212) is ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate is C=CCc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)OCC)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate?
The InChIKey is KZPIAJSKPJBMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-3-9-23-10-7-11-26(20-23)25-17-15-24(16-18-25)21-31(32,40(37,38)29-14-5-6-19-33-29)27-12-8-13-28(35-27)34-22-30(36)39-4-2/h3,5-8,10-20H,1,4,9,21-22,32H2,2H3,(H,34,35).
What are the key properties of ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate?
ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate has a molecular weight of 556.69 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 140704212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).