[(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate

C40H45BrF2N4O7S2 — CID 171076160

IUPAC[(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1cccc([C@@](C)(CCCC(C)(C)CS(=O)(=O)CCO)c2nc(-c3cc(Sc4c(F)cc5[nH]ccc5c4Br)ccc3F)n(C)n2)c1
InChIInChI=1S/C40H45BrF2N4O7S2/c1-24(49)53-22-34(54-25(2)50)26-9-7-10-27(19-26)40(5,15-8-14-39(3,4)23-56(51,52)18-17-48)38-45-37(47(6)46-38)30-20-28(11-12-31(30)42)55-36-32(43)21-33-29(35(36)41)13-16-44-33/h7,9-13,16,19-21,34,44,48H,8,14-15,17-18,22-23H2,1-6H3/t34-,40-/m1/s1
InChIKeyOATQZJUFSOXROY-QLKHQFKLSA-N
MW875.85 g/mol
LogP8.23
Rot. Bonds17

About [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate

[(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate (PubChem CID 171076160) has the molecular formula C40H45BrF2N4O7S2 and a molecular weight of 875.85 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate
PubChem CID171076160
Molecular FormulaC40H45BrF2N4O7S2
Molecular Weight875.85 g/mol
Exact Mass874.19
IUPAC Name[(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1cccc([C@@](C)(CCCC(C)(C)CS(=O)(=O)CCO)c2nc(-c3cc(Sc4c(F)cc5[nH]ccc5c4Br)ccc3F)n(C)n2)c1
InChIInChI=1S/C40H45BrF2N4O7S2/c1-24(49)53-22-34(54-25(2)50)26-9-7-10-27(19-26)40(5,15-8-14-39(3,4)23-56(51,52)18-17-48)38-45-37(47(6)46-38)30-20-28(11-12-31(30)42)55-36-32(43)21-33-29(35(36)41)13-16-44-33/h7,9-13,16,19-21,34,44,48H,8,14-15,17-18,22-23H2,1-6H3/t34-,40-/m1/s1
InChIKeyOATQZJUFSOXROY-QLKHQFKLSA-N
XLogP8.23
TPSA153.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.85
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate with MolForge

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Related Compounds

ethyl 2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]acetate
CID 171076800
4-[3-[2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylbutanal
CID 171076940
methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076050
ethyl 3-[3-[2-[2-[3-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]phenyl]-1-methylimidazol-4-yl]-7-(2-hydroxyethylsulfanyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
CID 171077051
2-[[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-2-(3-iodophenyl)-6,6-dimethylheptan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]methylsulfonyl]acetic acid
CID 171077025
(E)-3-[6-fluoro-5-[4-fluoro-3-[5-[7-hydroxy-6,6-dimethyl-2-(3-methylphenyl)heptan-2-yl]-1H-1,2,4-triazol-3-yl]phenoxy]-1H-indol-4-yl]prop-2-enoic acid
CID 171078343
ethyl 3-[3-[2-[3-[5-[(4-ethenyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-1,2,4-triazol-5-yl]-7-(2-ethoxy-2-oxoethyl)sulfanyl-6,6-dimethylheptan-2-yl]phenyl]propanoate
CID 171076689
[(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate
CID 171077967
ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate
CID 171079463
7-[2-[5-[[4-(3-amino-2-hydroxypropyl)-6-fluoro-1H-indol-5-yl]oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-7-(3-iodophenyl)octanoic acid
CID 171079688
ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate
CID 171076755
propan-2-yl 3-[3-[[5-[5-[(4-bromo-6,7-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-[[2,2-difluoro-4-(2-hydroxyethylsulfanyl)butyl]amino]methyl]phenyl]propanoate
CID 174272481

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate (CID 171076160) is [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)c1cccc([C@@](C)(CCCC(C)(C)CS(=O)(=O)CCO)c2nc(-c3cc(Sc4c(F)cc5[nH]ccc5c4Br)ccc3F)n(C)n2)c1.
What is the InChIKey of [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate?
The InChIKey is OATQZJUFSOXROY-QLKHQFKLSA-N. The full InChI is InChI=1S/C40H45BrF2N4O7S2/c1-24(49)53-22-34(54-25(2)50)26-9-7-10-27(19-26)40(5,15-8-14-39(3,4)23-56(51,52)18-17-48)38-45-37(47(6)46-38)30-20-28(11-12-31(30)42)55-36-32(43)21-33-29(35(36)41)13-16-44-33/h7,9-13,16,19-21,34,44,48H,8,14-15,17-18,22-23H2,1-6H3/t34-,40-/m1/s1.
What are the key properties of [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate?
[(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate has a molecular weight of 875.85 g/mol, XLogP of 8.23, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-[3-[(2R)-2-[5-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]ethyl] acetate is sourced from PubChem (CID 171076160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).