tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate

C36H39N7O6S — CID 143774905

IUPACtert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
SMILES[H]/N=C(\C)c1nc(-c2cc(OCC(Cc3ccccc3)NC(=O)OC(C)(C)C)c(N)nc2-c2ccoc2C)cnc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39N7O6S/c1-22(37)31-34(43-50(45,46)26-14-10-7-11-15-26)39-20-29(41-31)28-19-30(33(38)42-32(28)27-16-17-47-23(27)2)48-21-25(18-24-12-8-6-9-13-24)40-35(44)49-36(3,4)5/h6-17,19-20,25,37H,18,21H2,1-5H3,(H2,38,42)(H,39,43)(H,40,44)/b37-22+
InChIKeyCNXXOUMETDQPEP-SEBMTOOBSA-N
MW697.82 g/mol
LogP6.39
Rot. Bonds12

About tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate (PubChem CID 143774905) has the molecular formula C36H39N7O6S and a molecular weight of 697.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
PubChem CID143774905
Molecular FormulaC36H39N7O6S
Molecular Weight697.82 g/mol
Exact Mass697.27
IUPAC Nametert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
SMILES[H]/N=C(\C)c1nc(-c2cc(OCC(Cc3ccccc3)NC(=O)OC(C)(C)C)c(N)nc2-c2ccoc2C)cnc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39N7O6S/c1-22(37)31-34(43-50(45,46)26-14-10-7-11-15-26)39-20-29(41-31)28-19-30(33(38)42-32(28)27-16-17-47-23(27)2)48-21-25(18-24-12-8-6-9-13-24)40-35(44)49-36(3,4)5/h6-17,19-20,25,37H,18,21H2,1-5H3,(H2,38,42)(H,39,43)(H,40,44)/b37-22+
InChIKeyCNXXOUMETDQPEP-SEBMTOOBSA-N
XLogP6.39
TPSA195.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.82
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate (CID 143774905) is tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate is [H]/N=C(\C)c1nc(-c2cc(OCC(Cc3ccccc3)NC(=O)OC(C)(C)C)c(N)nc2-c2ccoc2C)cnc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The InChIKey is CNXXOUMETDQPEP-SEBMTOOBSA-N. The full InChI is InChI=1S/C36H39N7O6S/c1-22(37)31-34(43-50(45,46)26-14-10-7-11-15-26)39-20-29(41-31)28-19-30(33(38)42-32(28)27-16-17-47-23(27)2)48-21-25(18-24-12-8-6-9-13-24)40-35(44)49-36(3,4)5/h6-17,19-20,25,37H,18,21H2,1-5H3,(H2,38,42)(H,39,43)(H,40,44)/b37-22+.
What are the key properties of tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate has a molecular weight of 697.82 g/mol, XLogP of 6.39, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-amino-5-[5-(benzenesulfonamido)-6-ethanimidoylpyrazin-2-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 143774905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).