dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate

C25H24N2O5S — CID 134947773

IUPACdimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1c1cccs1
InChIInChI=1S/C25H24N2O5S/c1-31-23(29)20-19(18-14-9-15-33-18)25(24(30)32-2,21(26-20)16-10-5-3-6-11-16)27-22(28)17-12-7-4-8-13-17/h3-15,19-21,26H,1-2H3,(H,27,28)/t19-,20+,21+,25-/m0/s1
InChIKeyIPCNKPVFPGNZGG-SMTRIPRVSA-N
MW464.54 g/mol
LogP3.06
Rot. Bonds6

About dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate

dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate (PubChem CID 134947773) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
PubChem CID134947773
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namedimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1c1cccs1
InChIInChI=1S/C25H24N2O5S/c1-31-23(29)20-19(18-14-9-15-33-18)25(24(30)32-2,21(26-20)16-10-5-3-6-11-16)27-22(28)17-12-7-4-8-13-17/h3-15,19-21,26H,1-2H3,(H,27,28)/t19-,20+,21+,25-/m0/s1
InChIKeyIPCNKPVFPGNZGG-SMTRIPRVSA-N
XLogP3.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate (CID 134947773) is dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1c1cccs1.
What is the InChIKey of dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate?
The InChIKey is IPCNKPVFPGNZGG-SMTRIPRVSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-31-23(29)20-19(18-14-9-15-33-18)25(24(30)32-2,21(26-20)16-10-5-3-6-11-16)27-22(28)17-12-7-4-8-13-17/h3-15,19-21,26H,1-2H3,(H,27,28)/t19-,20+,21+,25-/m0/s1.
What are the key properties of dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate?
dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate has a molecular weight of 464.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134947773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).