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

C37H42ClF2NO8 — CID 157402738

IUPAC2-[(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
SMILESC[C@@H](COc1ccc(C(=O)O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN(C)C(=O)OC(C)(C)C)(c2ccccc2)O3)c1F)OC1CCCCO1
InChIInChI=1S/C37H42ClF2NO8/c1-21(47-28-14-10-11-17-45-28)19-46-26-16-15-24(34(42)43)30(33(26)40)31-29-22(2)37(23-12-8-7-9-13-23,48-27(29)18-25(39)32(31)38)20-41(6)35(44)49-36(3,4)5/h7-9,12-13,15-16,18,21-22,28H,10-11,14,17,19-20H2,1-6H3,(H,42,43)/t21-,22-,28?,37-/m0/s1
InChIKeyWMASAAFZJADKPK-SDLJOBNJSA-N
MW702.19 g/mol
LogP8.55
Rot. Bonds10

About 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

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 (PubChem CID 157402738) has the molecular formula C37H42ClF2NO8 and a molecular weight of 702.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID157402738
Molecular FormulaC37H42ClF2NO8
Molecular Weight702.19 g/mol
Exact Mass701.26
IUPAC Name2-[(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
SMILESC[C@@H](COc1ccc(C(=O)O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN(C)C(=O)OC(C)(C)C)(c2ccccc2)O3)c1F)OC1CCCCO1
InChIInChI=1S/C37H42ClF2NO8/c1-21(47-28-14-10-11-17-45-28)19-46-26-16-15-24(34(42)43)30(33(26)40)31-29-22(2)37(23-12-8-7-9-13-23,48-27(29)18-25(39)32(31)38)20-41(6)35(44)49-36(3,4)5/h7-9,12-13,15-16,18,21-22,28H,10-11,14,17,19-20H2,1-6H3,(H,42,43)/t21-,22-,28?,37-/m0/s1
InChIKeyWMASAAFZJADKPK-SDLJOBNJSA-N
XLogP8.55
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.19
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[(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-[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
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
tert-butyl (2S,4R)-2-[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 168860414
[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 162468060
[5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 156856181
methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156856370
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
methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068366
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 168860401
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](COc1ccc(C(=O)O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN(C)C(=O)OC(C)(C)C)(c2ccccc2)O3)c1F)OC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is WMASAAFZJADKPK-SDLJOBNJSA-N. The full InChI is InChI=1S/C37H42ClF2NO8/c1-21(47-28-14-10-11-17-45-28)19-46-26-16-15-24(34(42)43)30(33(26)40)31-29-22(2)37(23-12-8-7-9-13-23,48-27(29)18-25(39)32(31)38)20-41(6)35(44)49-36(3,4)5/h7-9,12-13,15-16,18,21-22,28H,10-11,14,17,19-20H2,1-6H3,(H,42,43)/t21-,22-,28?,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 702.19 g/mol, XLogP of 8.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157402738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).