trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C33H45BrN2O9S — CID 58530273

IUPACtrans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)C[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C33H45BrN2O9S/c1-7-9-10-11-12-13-26(35-31(40)44-32(3,4)5)29(38)36-21-24(45-46(41,42)25-16-14-23(34)15-17-25)18-27(36)28(37)20-33(30(39)43-6)19-22(33)8-2/h7-8,14-17,22,24,26-27H,1-2,9-13,18-21H2,3-6H3,(H,35,40)/t22-,24+,26?,27+,33-/m1/s1
InChIKeyGFGCGARLLQVLEX-SQSJUBFFSA-N
MW725.70 g/mol
LogP5.48
Rot. Bonds16

About trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 58530273) has the molecular formula C33H45BrN2O9S and a molecular weight of 725.70 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
PubChem CID58530273
Molecular FormulaC33H45BrN2O9S
Molecular Weight725.70 g/mol
Exact Mass724.20
IUPAC Nametrans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)C[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C33H45BrN2O9S/c1-7-9-10-11-12-13-26(35-31(40)44-32(3,4)5)29(38)36-21-24(45-46(41,42)25-16-14-23(34)15-17-25)18-27(36)28(37)20-33(30(39)43-6)19-22(33)8-2/h7-8,14-17,22,24,26-27H,1-2,9-13,18-21H2,3-6H3,(H,35,40)/t22-,24+,26?,27+,33-/m1/s1
InChIKeyGFGCGARLLQVLEX-SQSJUBFFSA-N
XLogP5.48
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 58530273) is trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)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,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is GFGCGARLLQVLEX-SQSJUBFFSA-N. The full InChI is InChI=1S/C33H45BrN2O9S/c1-7-9-10-11-12-13-26(35-31(40)44-32(3,4)5)29(38)36-21-24(45-46(41,42)25-16-14-23(34)15-17-25)18-27(36)28(37)20-33(30(39)43-6)19-22(33)8-2/h7-8,14-17,22,24,26-27H,1-2,9-13,18-21H2,3-6H3,(H,35,40)/t22-,24+,26?,27+,33-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 725.70 g/mol, XLogP of 5.48, 16 rotatable bonds, 1 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)-4-(4-bromophenyl)sulfonyloxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 58530273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).