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

C44H52N2O8 — CID 11007120

IUPACbis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIInChI=1S/C44H52N2O8/c1-25(2)39-41(33(23-47)45-43(39)51)31-19-21-35(29-15-11-9-13-27(29)31)53-37(49)17-7-5-6-8-18-38(50)54-36-22-20-32(28-14-10-12-16-30(28)36)42-34(24-48)46-44(52)40(42)26(3)4/h9-16,19-22,25-26,33-34,39-42,47-48H,5-8,17-18,23-24H2,1-4H3,(H,45,51)(H,46,52)/t33-,34-,39-,40-,41-,42-/m1/s1
InChIKeyXRTLJGYINIGJQB-NJPLLRKJSA-N
MW736.91 g/mol
LogP6.54
Rot. Bonds15

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

bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate (PubChem CID 11007120) has the molecular formula C44H52N2O8 and a molecular weight of 736.91 g/mol. Its IUPAC name is bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate.

Molecular Properties

Compound Namebis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate
PubChem CID11007120
Molecular FormulaC44H52N2O8
Molecular Weight736.91 g/mol
Exact Mass736.37
IUPAC Namebis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIInChI=1S/C44H52N2O8/c1-25(2)39-41(33(23-47)45-43(39)51)31-19-21-35(29-15-11-9-13-27(29)31)53-37(49)17-7-5-6-8-18-38(50)54-36-22-20-32(28-14-10-12-16-30(28)36)42-34(24-48)46-44(52)40(42)26(3)4/h9-16,19-22,25-26,33-34,39-42,47-48H,5-8,17-18,23-24H2,1-4H3,(H,45,51)(H,46,52)/t33-,34-,39-,40-,41-,42-/m1/s1
InChIKeyXRTLJGYINIGJQB-NJPLLRKJSA-N
XLogP6.54
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 56.54
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] octanedioate?
The IUPAC name of bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate (CID 11007120) is bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate.
What is the SMILES notation for bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate?
The canonical SMILES for bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate is CC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCC(=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] octanedioate?
The InChIKey is XRTLJGYINIGJQB-NJPLLRKJSA-N. The full InChI is InChI=1S/C44H52N2O8/c1-25(2)39-41(33(23-47)45-43(39)51)31-19-21-35(29-15-11-9-13-27(29)31)53-37(49)17-7-5-6-8-18-38(50)54-36-22-20-32(28-14-10-12-16-30(28)36)42-34(24-48)46-44(52)40(42)26(3)4/h9-16,19-22,25-26,33-34,39-42,47-48H,5-8,17-18,23-24H2,1-4H3,(H,45,51)(H,46,52)/t33-,34-,39-,40-,41-,42-/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] octanedioate?
bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate has a molecular weight of 736.91 g/mol, XLogP of 6.54, 15 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] octanedioate is sourced from PubChem (CID 11007120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).