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

C31H28N2O5 — CID 134947772

IUPACdimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C31H28N2O5/c1-37-29(35)26-25(24-18-17-20-11-9-10-16-23(20)19-24)31(30(36)38-2,27(32-26)21-12-5-3-6-13-21)33-28(34)22-14-7-4-8-15-22/h3-19,25-27,32H,1-2H3,(H,33,34)/t25-,26+,27+,31-/m0/s1
InChIKeyLZOHVCHAJFSSJB-QUULSXEQSA-N
MW508.57 g/mol
LogP4.15
Rot. Bonds6

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

dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 134947772) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID134947772
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Namedimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C31H28N2O5/c1-37-29(35)26-25(24-18-17-20-11-9-10-16-23(20)19-24)31(30(36)38-2,27(32-26)21-12-5-3-6-13-21)33-28(34)22-14-7-4-8-15-22/h3-19,25-27,32H,1-2H3,(H,33,34)/t25-,26+,27+,31-/m0/s1
InChIKeyLZOHVCHAJFSSJB-QUULSXEQSA-N
XLogP4.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate (CID 134947772) is dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@](NC(=O)c2ccccc2)(C(=O)OC)[C@H]1c1ccc2ccccc2c1.
What is the InChIKey of dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is LZOHVCHAJFSSJB-QUULSXEQSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-37-29(35)26-25(24-18-17-20-11-9-10-16-23(20)19-24)31(30(36)38-2,27(32-26)21-12-5-3-6-13-21)33-28(34)22-14-7-4-8-15-22/h3-19,25-27,32H,1-2H3,(H,33,34)/t25-,26+,27+,31-/m0/s1.
What are the key properties of dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate?
dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 508.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134947772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).