propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

C34H48F3NO9 — CID 134463593

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCOCC(=O)NCCC(=O)O[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H48F3NO9/c1-4-18-44-22-31(41)38-17-16-33(43)47-26(21-45-25-11-9-10-24(19-25)34(35,36)37)14-15-28-27(29(39)20-30(28)40)12-7-5-6-8-13-32(42)46-23(2)3/h5,7,9-11,14-15,19,23,26-30,39-40H,4,6,8,12-13,16-18,20-22H2,1-3H3,(H,38,41)/b7-5-,15-14+/t26-,27-,28-,29+,30-/m1/s1
InChIKeySIQHUTOYBZLSLR-BNMFHGTCSA-N
MW671.75 g/mol
LogP4.91
Rot. Bonds20

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 134463593) has the molecular formula C34H48F3NO9 and a molecular weight of 671.75 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID134463593
Molecular FormulaC34H48F3NO9
Molecular Weight671.75 g/mol
Exact Mass671.33
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCOCC(=O)NCCC(=O)O[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H48F3NO9/c1-4-18-44-22-31(41)38-17-16-33(43)47-26(21-45-25-11-9-10-24(19-25)34(35,36)37)14-15-28-27(29(39)20-30(28)40)12-7-5-6-8-13-32(42)46-23(2)3/h5,7,9-11,14-15,19,23,26-30,39-40H,4,6,8,12-13,16-18,20-22H2,1-3H3,(H,38,41)/b7-5-,15-14+/t26-,27-,28-,29+,30-/m1/s1
InChIKeySIQHUTOYBZLSLR-BNMFHGTCSA-N
XLogP4.91
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.75
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 90107612
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl 7-[(1R,2R,3R,5S)-2-[(3S)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 91540078
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate
CID 134463597
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 170904956
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123773671
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide
CID 53394689

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 134463593) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is CCCOCC(=O)NCCC(=O)O[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is SIQHUTOYBZLSLR-BNMFHGTCSA-N. The full InChI is InChI=1S/C34H48F3NO9/c1-4-18-44-22-31(41)38-17-16-33(43)47-26(21-45-25-11-9-10-24(19-25)34(35,36)37)14-15-28-27(29(39)20-30(28)40)12-7-5-6-8-13-32(42)46-23(2)3/h5,7,9-11,14-15,19,23,26-30,39-40H,4,6,8,12-13,16-18,20-22H2,1-3H3,(H,38,41)/b7-5-,15-14+/t26-,27-,28-,29+,30-/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 671.75 g/mol, XLogP of 4.91, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 134463593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).