trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C29H43NO7 — CID 123448491

IUPACtrans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C29H43NO7/c1-4-6-7-8-9-12-20(15-26(33)37-23-13-10-11-14-23)27(34)30-19-22(31)16-24(30)25(32)18-29(28(35)36-3)17-21(29)5-2/h4-5,20-24,31H,1-2,6-19H2,3H3/t20-,21-,22-,24+,29-/m1/s1
InChIKeyXPXLOVJZAAFVER-WVLUHMCRSA-N
MW517.66 g/mol
LogP3.90
Rot. Bonds15

About trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 123448491) has the molecular formula C29H43NO7 and a molecular weight of 517.66 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
PubChem CID123448491
Molecular FormulaC29H43NO7
Molecular Weight517.66 g/mol
Exact Mass517.30
IUPAC Nametrans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C29H43NO7/c1-4-6-7-8-9-12-20(15-26(33)37-23-13-10-11-14-23)27(34)30-19-22(31)16-24(30)25(32)18-29(28(35)36-3)17-21(29)5-2/h4-5,20-24,31H,1-2,6-19H2,3H3/t20-,21-,22-,24+,29-/m1/s1
InChIKeyXPXLOVJZAAFVER-WVLUHMCRSA-N
XLogP3.90
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 123448491) is trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=CCCCCC[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OC)C[C@H]1C=C.
What is the InChIKey of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is XPXLOVJZAAFVER-WVLUHMCRSA-N. The full InChI is InChI=1S/C29H43NO7/c1-4-6-7-8-9-12-20(15-26(33)37-23-13-10-11-14-23)27(34)30-19-22(31)16-24(30)25(32)18-29(28(35)36-3)17-21(29)5-2/h4-5,20-24,31H,1-2,6-19H2,3H3/t20-,21-,22-,24+,29-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 517.66 g/mol, XLogP of 3.90, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 123448491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).