tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

C36H41FO10S2 — CID 139531521

IUPACtert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)c1cc2c(F)c(OCCCOc3cc4cc(C(=O)C[C@H](C)C(=O)OC(C)(C)C)sc4cc3OC)c(OC)cc2s1
InChIInChI=1S/C36H41FO10S2/c1-19(34(40)44-8)12-24(39)31-16-22-29(49-31)18-27(43-7)33(32(22)37)46-11-9-10-45-26-14-21-15-30(48-28(21)17-25(26)42-6)23(38)13-20(2)35(41)47-36(3,4)5/h14-20H,9-13H2,1-8H3/t19-,20-/m0/s1
InChIKeyDDGCCMIXDNBVES-PMACEKPBSA-N
MW716.85 g/mol
LogP8.05
Rot. Bonds16

About tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (PubChem CID 139531521) has the molecular formula C36H41FO10S2 and a molecular weight of 716.85 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
PubChem CID139531521
Molecular FormulaC36H41FO10S2
Molecular Weight716.85 g/mol
Exact Mass716.21
IUPAC Nametert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)c1cc2c(F)c(OCCCOc3cc4cc(C(=O)C[C@H](C)C(=O)OC(C)(C)C)sc4cc3OC)c(OC)cc2s1
InChIInChI=1S/C36H41FO10S2/c1-19(34(40)44-8)12-24(39)31-16-22-29(49-31)18-27(43-7)33(32(22)37)46-11-9-10-45-26-14-21-15-30(48-28(21)17-25(26)42-6)23(38)13-20(2)35(41)47-36(3,4)5/h14-20H,9-13H2,1-8H3/t19-,20-/m0/s1
InChIKeyDDGCCMIXDNBVES-PMACEKPBSA-N
XLogP8.05
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (CID 139531521) is tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is COC(=O)[C@@H](C)CC(=O)c1cc2c(F)c(OCCCOc3cc4cc(C(=O)C[C@H](C)C(=O)OC(C)(C)C)sc4cc3OC)c(OC)cc2s1.
What is the InChIKey of tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
The InChIKey is DDGCCMIXDNBVES-PMACEKPBSA-N. The full InChI is InChI=1S/C36H41FO10S2/c1-19(34(40)44-8)12-24(39)31-16-22-29(49-31)18-27(43-7)33(32(22)37)46-11-9-10-45-26-14-21-15-30(48-28(21)17-25(26)42-6)23(38)13-20(2)35(41)47-36(3,4)5/h14-20H,9-13H2,1-8H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?
tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate has a molecular weight of 716.85 g/mol, XLogP of 8.05, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 139531521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).