bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate

C48H60N2O8 — CID 11083296

IUPACbis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIInChI=1S/C48H60N2O8/c1-29(2)43-45(37(27-51)49-47(43)55)35-23-25-39(33-19-15-13-17-31(33)35)57-41(53)21-11-9-7-5-6-8-10-12-22-42(54)58-40-26-24-36(32-18-14-16-20-34(32)40)46-38(28-52)50-48(56)44(46)30(3)4/h13-20,23-26,29-30,37-38,43-46,51-52H,5-12,21-22,27-28H2,1-4H3,(H,49,55)(H,50,56)/t37-,38-,43-,44-,45-,46-/m1/s1
InChIKeyVZLIKMVDZRJBSV-BPLZTPAFSA-N
MW793.01 g/mol
LogP8.10
Rot. Bonds19

About bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate

bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate (PubChem CID 11083296) has the molecular formula C48H60N2O8 and a molecular weight of 793.01 g/mol. Its IUPAC name is bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate.

Molecular Properties

Compound Namebis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate
PubChem CID11083296
Molecular FormulaC48H60N2O8
Molecular Weight793.01 g/mol
Exact Mass792.43
IUPAC Namebis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIInChI=1S/C48H60N2O8/c1-29(2)43-45(37(27-51)49-47(43)55)35-23-25-39(33-19-15-13-17-31(33)35)57-41(53)21-11-9-7-5-6-8-10-12-22-42(54)58-40-26-24-36(32-18-14-16-20-34(32)40)46-38(28-52)50-48(56)44(46)30(3)4/h13-20,23-26,29-30,37-38,43-46,51-52H,5-12,21-22,27-28H2,1-4H3,(H,49,55)(H,50,56)/t37-,38-,43-,44-,45-,46-/m1/s1
InChIKeyVZLIKMVDZRJBSV-BPLZTPAFSA-N
XLogP8.10
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.01
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate?
The IUPAC name of bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate (CID 11083296) is bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate.
What is the SMILES notation for bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate?
The canonical SMILES for bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate is CC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12.
What is the InChIKey of bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate?
The InChIKey is VZLIKMVDZRJBSV-BPLZTPAFSA-N. The full InChI is InChI=1S/C48H60N2O8/c1-29(2)43-45(37(27-51)49-47(43)55)35-23-25-39(33-19-15-13-17-31(33)35)57-41(53)21-11-9-7-5-6-8-10-12-22-42(54)58-40-26-24-36(32-18-14-16-20-34(32)40)46-38(28-52)50-48(56)44(46)30(3)4/h13-20,23-26,29-30,37-38,43-46,51-52H,5-12,21-22,27-28H2,1-4H3,(H,49,55)(H,50,56)/t37-,38-,43-,44-,45-,46-/m1/s1.
What are the key properties of bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate?
bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate has a molecular weight of 793.01 g/mol, XLogP of 8.10, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate is sourced from PubChem (CID 11083296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).