tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C44H49F2N5O7 — CID 129071733

IUPACtert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(CN2C(=O)c3c(C(F)(F)C(=O)c4ccccc4)cc(Nc4ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C44H49F2N5O7/c1-27-36(47-26-48-37(27)51(39(54)57-41(2,3)4)40(55)58-42(5,6)7)49-30-23-32-34(33(24-30)44(45,46)35(52)29-15-11-9-12-16-29)38(53)50(43(32)21-13-10-14-22-43)25-28-17-19-31(56-8)20-18-28/h9,11-12,15-20,23-24,26H,10,13-14,21-22,25H2,1-8H3,(H,47,48,49)
InChIKeySVSDRXGXDHFTAO-UHFFFAOYSA-N
MW797.90 g/mol
LogP10.00
Rot. Bonds9

About tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 129071733) has the molecular formula C44H49F2N5O7 and a molecular weight of 797.90 g/mol. Its IUPAC name is tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID129071733
Molecular FormulaC44H49F2N5O7
Molecular Weight797.90 g/mol
Exact Mass797.36
IUPAC Nametert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(CN2C(=O)c3c(C(F)(F)C(=O)c4ccccc4)cc(Nc4ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C44H49F2N5O7/c1-27-36(47-26-48-37(27)51(39(54)57-41(2,3)4)40(55)58-42(5,6)7)49-30-23-32-34(33(24-30)44(45,46)35(52)29-15-11-9-12-16-29)38(53)50(43(32)21-13-10-14-22-43)25-28-17-19-31(56-8)20-18-28/h9,11-12,15-20,23-24,26H,10,13-14,21-22,25H2,1-8H3,(H,47,48,49)
InChIKeySVSDRXGXDHFTAO-UHFFFAOYSA-N
XLogP10.00
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.90
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 129071733) is tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(CN2C(=O)c3c(C(F)(F)C(=O)c4ccccc4)cc(Nc4ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4C)cc3C23CCCCC3)cc1.
What is the InChIKey of tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SVSDRXGXDHFTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F2N5O7/c1-27-36(47-26-48-37(27)51(39(54)57-41(2,3)4)40(55)58-42(5,6)7)49-30-23-32-34(33(24-30)44(45,46)35(52)29-15-11-9-12-16-29)38(53)50(43(32)21-13-10-14-22-43)25-28-17-19-31(56-8)20-18-28/h9,11-12,15-20,23-24,26H,10,13-14,21-22,25H2,1-8H3,(H,47,48,49).
What are the key properties of tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 797.90 g/mol, XLogP of 10.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 129071733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).