tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate

C38H45ClF2N2O7 — CID 156855604

IUPACtert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
SMILESC[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN(C(=O)OC(C)(C)C)C2CCC(C)(O)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C38H45ClF2N2O7/c1-21(44)19-48-27-13-12-25(34(42)45)30(33(27)41)31-29-22(2)38(23-10-8-7-9-11-23,49-28(29)18-26(40)32(31)39)20-43(35(46)50-36(3,4)5)24-14-16-37(6,47)17-15-24/h7-13,18,21-22,24,44,47H,14-17,19-20H2,1-6H3,(H2,42,45)/t21-,22-,24?,37?,38-/m0/s1
InChIKeyTURAWOMOHHPMEW-FKUIVBTQSA-N
MW715.23 g/mol
LogP7.47
Rot. Bonds9

About tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate

tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate (PubChem CID 156855604) has the molecular formula C38H45ClF2N2O7 and a molecular weight of 715.23 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
PubChem CID156855604
Molecular FormulaC38H45ClF2N2O7
Molecular Weight715.23 g/mol
Exact Mass714.29
IUPAC Nametert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
SMILESC[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN(C(=O)OC(C)(C)C)C2CCC(C)(O)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C38H45ClF2N2O7/c1-21(44)19-48-27-13-12-25(34(42)45)30(33(27)41)31-29-22(2)38(23-10-8-7-9-11-23,49-28(29)18-26(40)32(31)39)20-43(35(46)50-36(3,4)5)24-14-16-37(6,47)17-15-24/h7-13,18,21-22,24,44,47H,14-17,19-20H2,1-6H3,(H2,42,45)/t21-,22-,24?,37?,38-/m0/s1
InChIKeyTURAWOMOHHPMEW-FKUIVBTQSA-N
XLogP7.47
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.23
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 158181296
tert-butyl N-[[(2S,3S)-4-[2-carbamoyl-6-fluoro-5-(2-oxopropoxy)cyclohexa-1,3-dien-1-yl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 166767929
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-(oxan-2-yloxy)propoxy]benzoic acid
CID 157402738
2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide
CID 156855782
tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate
CID 177361673
2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-3-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855462
tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate
CID 177361623
(10S,11S)-16-chloro-3,15-difluoro-11-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-4-(2-hydroxy-2-methylpropoxy)-11-phenyl-12-oxa-9-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-8-one
CID 166767881
tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156856069
2-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzonitrile
CID 156856360
[4-[(dimethylamino)methyl]phenyl]methyl N-[[4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carbonyl]cyclohexyl]carbamate
CID 178175975
methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156855513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate?
The IUPAC name of tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate (CID 156855604) is tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate is C[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN(C(=O)OC(C)(C)C)C2CCC(C)(O)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate?
The InChIKey is TURAWOMOHHPMEW-FKUIVBTQSA-N. The full InChI is InChI=1S/C38H45ClF2N2O7/c1-21(44)19-48-27-13-12-25(34(42)45)30(33(27)41)31-29-22(2)38(23-10-8-7-9-11-23,49-28(29)18-26(40)32(31)39)20-43(35(46)50-36(3,4)5)24-14-16-37(6,47)17-15-24/h7-13,18,21-22,24,44,47H,14-17,19-20H2,1-6H3,(H2,42,45)/t21-,22-,24?,37?,38-/m0/s1.
What are the key properties of tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate?
tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate has a molecular weight of 715.23 g/mol, XLogP of 7.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate is sourced from PubChem (CID 156855604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).