methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate

C26H29NO6S3 — CID 102310282

IUPACmethyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CC(C)C)N[C@@H](c2cccs2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29NO6S3/c1-18(2)17-26(25(28)33-3)24(36(31,32)20-13-8-5-9-14-20)23(22(27-26)21-15-10-16-34-21)35(29,30)19-11-6-4-7-12-19/h4-16,18,22-24,27H,17H2,1-3H3/t22-,23+,24-,26-/m0/s1
InChIKeyWJUMCLCDLSRJAB-UHCVVMIDSA-N
MW547.72 g/mol
LogP4.04
Rot. Bonds8

About methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate

methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate (PubChem CID 102310282) has the molecular formula C26H29NO6S3 and a molecular weight of 547.72 g/mol. Its IUPAC name is methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
PubChem CID102310282
Molecular FormulaC26H29NO6S3
Molecular Weight547.72 g/mol
Exact Mass547.12
IUPAC Namemethyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CC(C)C)N[C@@H](c2cccs2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29NO6S3/c1-18(2)17-26(25(28)33-3)24(36(31,32)20-13-8-5-9-14-20)23(22(27-26)21-15-10-16-34-21)35(29,30)19-11-6-4-7-12-19/h4-16,18,22-24,27H,17H2,1-3H3/t22-,23+,24-,26-/m0/s1
InChIKeyWJUMCLCDLSRJAB-UHCVVMIDSA-N
XLogP4.04
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate (CID 102310282) is methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(CC(C)C)N[C@@H](c2cccs2)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The InChIKey is WJUMCLCDLSRJAB-UHCVVMIDSA-N. The full InChI is InChI=1S/C26H29NO6S3/c1-18(2)17-26(25(28)33-3)24(36(31,32)20-13-8-5-9-14-20)23(22(27-26)21-15-10-16-34-21)35(29,30)19-11-6-4-7-12-19/h4-16,18,22-24,27H,17H2,1-3H3/t22-,23+,24-,26-/m0/s1.
What are the key properties of methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate?
methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate has a molecular weight of 547.72 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 102310282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).