tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate

C34H39N5O6S — CID 123390450

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CN(Cc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C34H39N5O6S/c1-33(2,3)44-31(40)24-39(32(41)45-34(4,5)6)30-14-9-11-27(37-30)23-38(46(42,43)28-12-10-19-35-21-28)22-25-15-17-26(18-16-25)29-13-7-8-20-36-29/h7-21H,22-24H2,1-6H3
InChIKeyOUMCXIXDPMVUKZ-UHFFFAOYSA-N
MW645.78 g/mol
LogP6.01
Rot. Bonds10

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (PubChem CID 123390450) has the molecular formula C34H39N5O6S and a molecular weight of 645.78 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
PubChem CID123390450
Molecular FormulaC34H39N5O6S
Molecular Weight645.78 g/mol
Exact Mass645.26
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CN(Cc2ccc(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C34H39N5O6S/c1-33(2,3)44-31(40)24-39(32(41)45-34(4,5)6)30-14-9-11-27(37-30)23-38(46(42,43)28-12-10-19-35-21-28)22-25-15-17-26(18-16-25)29-13-7-8-20-36-29/h7-21H,22-24H2,1-6H3
InChIKeyOUMCXIXDPMVUKZ-UHFFFAOYSA-N
XLogP6.01
TPSA131.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (CID 123390450) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)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(-c3ccccn3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The InChIKey is OUMCXIXDPMVUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6S/c1-33(2,3)44-31(40)24-39(32(41)45-34(4,5)6)30-14-9-11-27(37-30)23-38(46(42,43)28-12-10-19-35-21-28)22-25-15-17-26(18-16-25)29-13-7-8-20-36-29/h7-21H,22-24H2,1-6H3.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate has a molecular weight of 645.78 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 123390450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).