[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate

C35H46F4N2O7S — CID 134521974

IUPAC[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate
SMILESCN[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)C(CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H46F4N2O7S/c1-22(47-30(43)26(40-7)19-33(2,3)4)29(42)41(8)27(20-34(5,6)36)31(44)48-28(32(45)46-21-24-12-10-9-11-13-24)18-23-14-16-25(17-15-23)49-35(37,38)39/h9-17,22,26-28,40H,18-21H2,1-8H3/t22-,26+,27?,28+/m1/s1
InChIKeyABARFECMVSZYTD-BMMHNZACSA-N
MW714.82 g/mol
LogP6.42
Rot. Bonds16

About [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate

[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate (PubChem CID 134521974) has the molecular formula C35H46F4N2O7S and a molecular weight of 714.82 g/mol. Its IUPAC name is [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Name[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate
PubChem CID134521974
Molecular FormulaC35H46F4N2O7S
Molecular Weight714.82 g/mol
Exact Mass714.30
IUPAC Name[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate
SMILESCN[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)C(CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H46F4N2O7S/c1-22(47-30(43)26(40-7)19-33(2,3)4)29(42)41(8)27(20-34(5,6)36)31(44)48-28(32(45)46-21-24-12-10-9-11-13-24)18-23-14-16-25(17-15-23)49-35(37,38)39/h9-17,22,26-28,40H,18-21H2,1-8H3/t22-,26+,27?,28+/m1/s1
InChIKeyABARFECMVSZYTD-BMMHNZACSA-N
XLogP6.42
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate?
The IUPAC name of [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate (CID 134521974) is [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate.
What is the SMILES notation for [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate?
The canonical SMILES for [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate is CN[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)C(CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate?
The InChIKey is ABARFECMVSZYTD-BMMHNZACSA-N. The full InChI is InChI=1S/C35H46F4N2O7S/c1-22(47-30(43)26(40-7)19-33(2,3)4)29(42)41(8)27(20-34(5,6)36)31(44)48-28(32(45)46-21-24-12-10-9-11-13-24)18-23-14-16-25(17-15-23)49-35(37,38)39/h9-17,22,26-28,40H,18-21H2,1-8H3/t22-,26+,27?,28+/m1/s1.
What are the key properties of [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate?
[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate has a molecular weight of 714.82 g/mol, XLogP of 6.42, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate is sourced from PubChem (CID 134521974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).