dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate

C28H28N2O6 — CID 71665023

IUPACdimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H28N2O6/c1-34-21-16-14-18(15-17-21)22-23(26(32)35-2)29-24(19-10-6-4-7-11-19)28(22,27(33)36-3)30-25(31)20-12-8-5-9-13-20/h4-17,22-24,29H,1-3H3,(H,30,31)/t22-,23+,24+,28-/m0/s1
InChIKeyGKTQIIOENXOTND-KVOKEACQSA-N
MW488.54 g/mol
LogP3.01
Rot. Bonds7

About dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate

dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 71665023) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID71665023
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Namedimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H28N2O6/c1-34-21-16-14-18(15-17-21)22-23(26(32)35-2)29-24(19-10-6-4-7-11-19)28(22,27(33)36-3)30-25(31)20-12-8-5-9-13-20/h4-17,22-24,29H,1-3H3,(H,30,31)/t22-,23+,24+,28-/m0/s1
InChIKeyGKTQIIOENXOTND-KVOKEACQSA-N
XLogP3.01
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate with MolForge

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Related Compounds

dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 134947772
dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
CID 102097789
dimethyl 4-benzamido-5-(furan-2-yl)-3-phenylpyrrolidine-2,4-dicarboxylate
CID 102097797
N-[(1S,3R)-3-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]benzamide
CID 25255130
methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101094617
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10736424
methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 139065311
dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate
CID 164673236
methyl (2S,3R,4S,5S)-5-(4-methoxyphenyl)-2,4-dimethyl-4-nitro-3-phenylpyrrolidine-2-carboxylate
CID 169096898
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010
4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate
CID 122234388

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate (CID 71665023) is dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is GKTQIIOENXOTND-KVOKEACQSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-34-21-16-14-18(15-17-21)22-23(26(32)35-2)29-24(19-10-6-4-7-11-19)28(22,27(33)36-3)30-25(31)20-12-8-5-9-13-20/h4-17,22-24,29H,1-3H3,(H,30,31)/t22-,23+,24+,28-/m0/s1.
What are the key properties of dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate?
dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 488.54 g/mol, XLogP of 3.01, 7 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-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 71665023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).