2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C32H38N6O6S — CID 66717373

IUPAC2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C32H38N6O6S/c1-30(2,3)27(28(39)40)38(29(41)44-31(4,5)6)25-12-9-11-24(36-25)32(33,45(42,43)26-13-7-8-18-34-26)21-22-14-16-23(17-15-22)37-20-10-19-35-37/h7-20,27H,21,33H2,1-6H3,(H,39,40)
InChIKeyLZOIRODOIJOYLO-UHFFFAOYSA-N
MW634.76 g/mol
LogP4.73
Rot. Bonds9

About 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717373) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic acid
PubChem CID66717373
Molecular FormulaC32H38N6O6S
Molecular Weight634.76 g/mol
Exact Mass634.26
IUPAC Name2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C32H38N6O6S/c1-30(2,3)27(28(39)40)38(29(41)44-31(4,5)6)25-12-9-11-24(36-25)32(33,45(42,43)26-13-7-8-18-34-26)21-22-14-16-23(17-15-22)37-20-10-19-35-37/h7-20,27H,21,33H2,1-6H3,(H,39,40)
InChIKeyLZOIRODOIJOYLO-UHFFFAOYSA-N
XLogP4.73
TPSA170.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.76
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic acid (CID 66717373) is 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C.
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]-3,3-dimethylbutanoic acid?
The InChIKey is LZOIRODOIJOYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6S/c1-30(2,3)27(28(39)40)38(29(41)44-31(4,5)6)25-12-9-11-24(36-25)32(33,45(42,43)26-13-7-8-18-34-26)21-22-14-16-23(17-15-22)37-20-10-19-35-37/h7-20,27H,21,33H2,1-6H3,(H,39,40).
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]-3,3-dimethylbutanoic acid?
2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 634.76 g/mol, XLogP of 4.73, 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).