3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid

C32H38N6O6S — CID 66717374

IUPAC3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C32H38N6O6S/c1-31(2,3)28(29(39)40)38(30(41)44-32(4,5)6)26-12-9-11-24(35-26)22-36(45(42,43)27-13-7-8-18-33-27)21-23-14-16-25(17-15-23)37-20-10-19-34-37/h7-20,28H,21-22H2,1-6H3,(H,39,40)
InChIKeyFLUVXNPATWJORS-UHFFFAOYSA-N
MW634.76 g/mol
LogP5.29
Rot. Bonds10

About 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 66717374) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid
PubChem CID66717374
Molecular FormulaC32H38N6O6S
Molecular Weight634.76 g/mol
Exact Mass634.26
IUPAC Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C32H38N6O6S/c1-31(2,3)28(29(39)40)38(30(41)44-32(4,5)6)26-12-9-11-24(35-26)22-36(45(42,43)27-13-7-8-18-33-27)21-23-14-16-25(17-15-23)37-20-10-19-34-37/h7-20,28H,21-22H2,1-6H3,(H,39,40)
InChIKeyFLUVXNPATWJORS-UHFFFAOYSA-N
XLogP5.29
TPSA147.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid (CID 66717374) is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid is CC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccn2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid?
The InChIKey is FLUVXNPATWJORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6S/c1-31(2,3)28(29(39)40)38(30(41)44-32(4,5)6)26-12-9-11-24(35-26)22-36(45(42,43)27-13-7-8-18-33-27)21-23-14-16-25(17-15-23)37-20-10-19-34-37/h7-20,28H,21-22H2,1-6H3,(H,39,40).
What are the key properties of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid?
3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 634.76 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 66717374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).