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

C33H38N6O6S — CID 66717350

IUPAC3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H38N6O6S/c1-32(2,3)29(30(40)41)39(31(42)45-33(4,5)6)28-16-10-14-24(35-28)21-38(46(43,44)26-15-11-19-34-20-26)22-25-17-18-27(37-36-25)23-12-8-7-9-13-23/h7-20,29H,21-22H2,1-6H3,(H,40,41)
InChIKeyWXGKSWYDQHHAAS-UHFFFAOYSA-N
MW646.77 g/mol
LogP5.57
Rot. Bonds10

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

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 66717350) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid
PubChem CID66717350
Molecular FormulaC33H38N6O6S
Molecular Weight646.77 g/mol
Exact Mass646.26
IUPAC Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C33H38N6O6S/c1-32(2,3)29(30(40)41)39(31(42)45-33(4,5)6)28-16-10-14-24(35-28)21-38(46(43,44)26-15-11-19-34-20-26)22-25-17-18-27(37-36-25)23-12-8-7-9-13-23/h7-20,29H,21-22H2,1-6H3,(H,40,41)
InChIKeyWXGKSWYDQHHAAS-UHFFFAOYSA-N
XLogP5.57
TPSA155.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-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-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid (CID 66717350) is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid is CC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid?
The InChIKey is WXGKSWYDQHHAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6S/c1-32(2,3)29(30(40)41)39(31(42)45-33(4,5)6)28-16-10-14-24(35-28)21-38(46(43,44)26-15-11-19-34-20-26)22-25-17-18-27(37-36-25)23-12-8-7-9-13-23/h7-20,29H,21-22H2,1-6H3,(H,40,41).
What are the key properties of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid?
3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 646.77 g/mol, XLogP of 5.57, 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-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 66717350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).