trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C34H42BrNO10S — CID 157115935

IUPACtrans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)C(CC(=O)OC1C[C@@H]2C[C@@H]2C1)C1CCOCC1)C(=O)OC
InChIInChI=1S/C34H42BrNO10S/c1-3-23-17-34(23,33(40)43-2)18-30(37)29-15-26(46-47(41,42)27-6-4-24(35)5-7-27)19-36(29)32(39)28(20-8-10-44-11-9-20)16-31(38)45-25-13-21-12-22(21)14-25/h3-7,20-23,25-26,28-29H,1,8-19H2,2H3/t21-,22+,23-,25?,26+,28?,29+,34-/m1/s1
InChIKeySTLSEBJVTOLCEM-RAWJOCRESA-N
MW736.68 g/mol
LogP4.22
Rot. Bonds13

About trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 157115935) has the molecular formula C34H42BrNO10S and a molecular weight of 736.68 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
PubChem CID157115935
Molecular FormulaC34H42BrNO10S
Molecular Weight736.68 g/mol
Exact Mass735.17
IUPAC Nametrans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)C(CC(=O)OC1C[C@@H]2C[C@@H]2C1)C1CCOCC1)C(=O)OC
InChIInChI=1S/C34H42BrNO10S/c1-3-23-17-34(23,33(40)43-2)18-30(37)29-15-26(46-47(41,42)27-6-4-24(35)5-7-27)19-36(29)32(39)28(20-8-10-44-11-9-20)16-31(38)45-25-13-21-12-22(21)14-25/h3-7,20-23,25-26,28-29H,1,8-19H2,2H3/t21-,22+,23-,25?,26+,28?,29+,34-/m1/s1
InChIKeySTLSEBJVTOLCEM-RAWJOCRESA-N
XLogP4.22
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.68
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 157115935) is trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)C(CC(=O)OC1C[C@@H]2C[C@@H]2C1)C1CCOCC1)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is STLSEBJVTOLCEM-RAWJOCRESA-N. The full InChI is InChI=1S/C34H42BrNO10S/c1-3-23-17-34(23,33(40)43-2)18-30(37)29-15-26(46-47(41,42)27-6-4-24(35)5-7-27)19-36(29)32(39)28(20-8-10-44-11-9-20)16-31(38)45-25-13-21-12-22(21)14-25/h3-7,20-23,25-26,28-29H,1,8-19H2,2H3/t21-,22+,23-,25?,26+,28?,29+,34-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 736.68 g/mol, XLogP of 4.22, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[4-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-(oxan-4-yl)-4-oxobutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 157115935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).