tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C29H35IN4O6S — CID 131746351

IUPACtert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(I)cc2)NS(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H35IN4O6S/c1-28(2,3)39-26(35)19-34(27(36)40-29(4,5)6)24-11-9-10-22(32-24)23(18-20-13-15-21(30)16-14-20)33-41(37,38)25-12-7-8-17-31-25/h7-17,23,33H,18-19H2,1-6H3
InChIKeyVLDKLECUWPPNHY-UHFFFAOYSA-N
MW694.59 g/mol
LogP5.43
Rot. Bonds9

About tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 131746351) has the molecular formula C29H35IN4O6S and a molecular weight of 694.59 g/mol. Its IUPAC name is tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID131746351
Molecular FormulaC29H35IN4O6S
Molecular Weight694.59 g/mol
Exact Mass694.13
IUPAC Nametert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(I)cc2)NS(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H35IN4O6S/c1-28(2,3)39-26(35)19-34(27(36)40-29(4,5)6)24-11-9-10-22(32-24)23(18-20-13-15-21(30)16-14-20)33-41(37,38)25-12-7-8-17-31-25/h7-17,23,33H,18-19H2,1-6H3
InChIKeyVLDKLECUWPPNHY-UHFFFAOYSA-N
XLogP5.43
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 131746351) is tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(I)cc2)NS(=O)(=O)c2ccccn2)n1.
What is the InChIKey of tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is VLDKLECUWPPNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35IN4O6S/c1-28(2,3)39-26(35)19-34(27(36)40-29(4,5)6)24-11-9-10-22(32-24)23(18-20-13-15-21(30)16-14-20)33-41(37,38)25-12-7-8-17-31-25/h7-17,23,33H,18-19H2,1-6H3.
What are the key properties of tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 694.59 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 131746351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).