trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

C28H38FNO5 — CID 58176793

IUPACtrans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C28H38FNO5/c1-3-4-5-6-7-8-9-21-16-28(21,27(34)35)17-25(32)24-15-23(31)18-30(24)26(33)11-10-20-12-19(2)13-22(29)14-20/h8-9,12-14,21,23-24,31H,3-7,10-11,15-18H2,1-2H3,(H,34,35)/b9-8-/t21-,23-,24+,28-/m1/s1
InChIKeyGFFVACIAOPQVBK-WTDPEPKZSA-N
MW487.61 g/mol
LogP4.61
Rot. Bonds13

About trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 58176793) has the molecular formula C28H38FNO5 and a molecular weight of 487.61 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID58176793
Molecular FormulaC28H38FNO5
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Nametrans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C28H38FNO5/c1-3-4-5-6-7-8-9-21-16-28(21,27(34)35)17-25(32)24-15-23(31)18-30(24)26(33)11-10-20-12-19(2)13-22(29)14-20/h8-9,12-14,21,23-24,31H,3-7,10-11,15-18H2,1-2H3,(H,34,35)/b9-8-/t21-,23-,24+,28-/m1/s1
InChIKeyGFFVACIAOPQVBK-WTDPEPKZSA-N
XLogP4.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176786
trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 58176947
(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58177188
(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123521134
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate
CID 140857410
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140857451
ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate
CID 156529197
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-2-ethyl-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 156529198
(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
CID 158176440
1-[1-(4-Fluorophenyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171353
1-[3-(4-Fluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43357038
methyl (2S,4R)-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-4-hydroxypyrrolidine-2-carboxylate
CID 50981262

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (CID 58176793) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is CCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCc1cc(C)cc(F)c1)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is GFFVACIAOPQVBK-WTDPEPKZSA-N. The full InChI is InChI=1S/C28H38FNO5/c1-3-4-5-6-7-8-9-21-16-28(21,27(34)35)17-25(32)24-15-23(31)18-30(24)26(33)11-10-20-12-19(2)13-22(29)14-20/h8-9,12-14,21,23-24,31H,3-7,10-11,15-18H2,1-2H3,(H,34,35)/b9-8-/t21-,23-,24+,28-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 487.61 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[2-[(2S,4R)-1-[3-(3-fluoro-5-methylphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58176793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).