tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate

C33H38N6O6S — CID 91444304

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

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (PubChem CID 91444304) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
PubChem CID91444304
Molecular FormulaC33H38N6O6S
Molecular Weight646.77 g/mol
Exact Mass646.26
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CN(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C33H38N6O6S/c1-32(2,3)44-30(40)23-39(31(41)45-33(4,5)6)29-16-10-14-25(35-29)21-38(46(42,43)27-15-11-19-34-20-27)22-26-17-18-28(37-36-26)24-12-8-7-9-13-24/h7-20H,21-23H2,1-6H3
InChIKeyQHBLEWGZPUGFHI-UHFFFAOYSA-N
XLogP5.41
TPSA144.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate 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 tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (CID 91444304) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CN(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The InChIKey is QHBLEWGZPUGFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6S/c1-32(2,3)44-30(40)23-39(31(41)45-33(4,5)6)29-16-10-14-25(35-29)21-38(46(42,43)27-15-11-19-34-20-27)22-26-17-18-28(37-36-26)24-12-8-7-9-13-24/h7-20H,21-23H2,1-6H3.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate has a molecular weight of 646.77 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 91444304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).