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

C33H42BrNO9S — CID 58545550

IUPACtrans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-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@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C33H42BrNO9S/c1-6-21-16-33(21,31(39)42-5)17-28(36)27-14-24(44-45(40,41)25-9-7-22(34)8-10-25)18-35(27)30(38)26(32(2,3)4)15-29(37)43-23-12-19-11-20(19)13-23/h6-10,19-21,23-24,26-27H,1,11-18H2,2-5H3/t19-,20+,21-,23?,24+,26-,27+,33-/m1/s1
InChIKeyNOQCQEWRIWJTOP-HBMWZKSISA-N
MW708.67 g/mol
LogP4.84
Rot. Bonds12

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

trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 58545550) has the molecular formula C33H42BrNO9S and a molecular weight of 708.67 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
PubChem CID58545550
Molecular FormulaC33H42BrNO9S
Molecular Weight708.67 g/mol
Exact Mass707.18
IUPAC Nametrans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-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@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C33H42BrNO9S/c1-6-21-16-33(21,31(39)42-5)17-28(36)27-14-24(44-45(40,41)25-9-7-22(34)8-10-25)18-35(27)30(38)26(32(2,3)4)15-29(37)43-23-12-19-11-20(19)13-23/h6-10,19-21,23-24,26-27H,1,11-18H2,2-5H3/t19-,20+,21-,23?,24+,26-,27+,33-/m1/s1
InChIKeyNOQCQEWRIWJTOP-HBMWZKSISA-N
XLogP4.84
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.67
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-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-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-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-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 58545550) is trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-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-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-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-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-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@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is NOQCQEWRIWJTOP-HBMWZKSISA-N. The full InChI is InChI=1S/C33H42BrNO9S/c1-6-21-16-33(21,31(39)42-5)17-28(36)27-14-24(44-45(40,41)25-9-7-22(34)8-10-25)18-35(27)30(38)26(32(2,3)4)15-29(37)43-23-12-19-11-20(19)13-23/h6-10,19-21,23-24,26-27H,1,11-18H2,2-5H3/t19-,20+,21-,23?,24+,26-,27+,33-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 708.67 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 58545550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).