tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

C28H35N7O7S — CID 10189164

IUPACtert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
InChIInChI=1S/C28H35N7O7S/c1-27(2,3)41-25(37)31-14-15-35(26(38)42-28(4,5)6)43(39,40)20-11-9-18(10-12-20)21-17-32-23(29)22(34-21)24(36)33-19-8-7-13-30-16-19/h7-13,16-17H,14-15H2,1-6H3,(H2,29,32)(H,31,37)(H,33,36)
InChIKeyJIFUNVQIOBZWRZ-UHFFFAOYSA-N
MW613.70 g/mol
LogP3.82
Rot. Bonds8

About tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 10189164) has the molecular formula C28H35N7O7S and a molecular weight of 613.70 g/mol. Its IUPAC name is tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
PubChem CID10189164
Molecular FormulaC28H35N7O7S
Molecular Weight613.70 g/mol
Exact Mass613.23
IUPAC Nametert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1
InChIInChI=1S/C28H35N7O7S/c1-27(2,3)41-25(37)31-14-15-35(26(38)42-28(4,5)6)43(39,40)20-11-9-18(10-12-20)21-17-32-23(29)22(34-21)24(36)33-19-8-7-13-30-16-19/h7-13,16-17H,14-15H2,1-6H3,(H2,29,32)(H,31,37)(H,33,36)
InChIKeyJIFUNVQIOBZWRZ-UHFFFAOYSA-N
XLogP3.82
TPSA195.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (CID 10189164) is tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1.
What is the InChIKey of tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The InChIKey is JIFUNVQIOBZWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O7S/c1-27(2,3)41-25(37)31-14-15-35(26(38)42-28(4,5)6)43(39,40)20-11-9-18(10-12-20)21-17-32-23(29)22(34-21)24(36)33-19-8-7-13-30-16-19/h7-13,16-17H,14-15H2,1-6H3,(H2,29,32)(H,31,37)(H,33,36).
What are the key properties of tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 613.70 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]phenyl]sulfonyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 10189164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).