2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C28H30N6O6S — CID 66717401

IUPAC2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C28H30N6O6S/c1-27(2,3)40-26(37)33(19-25(35)36)23-9-6-8-22(32-23)28(29,41(38,39)24-10-4-5-15-30-24)18-20-11-13-21(14-12-20)34-17-7-16-31-34/h4-17H,18-19,29H2,1-3H3,(H,35,36)
InChIKeyYHSAVUYXLFLXDG-UHFFFAOYSA-N
MW578.65 g/mol
LogP3.32
Rot. Bonds9

About 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717401) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID66717401
Molecular FormulaC28H30N6O6S
Molecular Weight578.65 g/mol
Exact Mass578.19
IUPAC Name2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C28H30N6O6S/c1-27(2,3)40-26(37)33(19-25(35)36)23-9-6-8-22(32-23)28(29,41(38,39)24-10-4-5-15-30-24)18-20-11-13-21(14-12-20)34-17-7-16-31-34/h4-17H,18-19,29H2,1-3H3,(H,35,36)
InChIKeyYHSAVUYXLFLXDG-UHFFFAOYSA-N
XLogP3.32
TPSA170.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717401) is 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is YHSAVUYXLFLXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-27(2,3)40-26(37)33(19-25(35)36)23-9-6-8-22(32-23)28(29,41(38,39)24-10-4-5-15-30-24)18-20-11-13-21(14-12-20)34-17-7-16-31-34/h4-17H,18-19,29H2,1-3H3,(H,35,36).
What are the key properties of 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 578.65 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).