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

C46H56N2O8 — CID 11061679

IUPACbis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIInChI=1S/C46H56N2O8/c1-27(2)41-43(35(25-49)47-45(41)53)33-21-23-37(31-17-13-11-15-29(31)33)55-39(51)19-9-7-5-6-8-10-20-40(52)56-38-24-22-34(30-16-12-14-18-32(30)38)44-36(26-50)48-46(54)42(44)28(3)4/h11-18,21-24,27-28,35-36,41-44,49-50H,5-10,19-20,25-26H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,41-,42-,43-,44-/m1/s1
InChIKeyXGTNUCHNESAIMN-QZSXPNOESA-N
MW764.96 g/mol
LogP7.32
Rot. Bonds17

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

bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate (PubChem CID 11061679) has the molecular formula C46H56N2O8 and a molecular weight of 764.96 g/mol. Its IUPAC name is bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate.

Molecular Properties

Compound Namebis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate
PubChem CID11061679
Molecular FormulaC46H56N2O8
Molecular Weight764.96 g/mol
Exact Mass764.40
IUPAC Namebis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIInChI=1S/C46H56N2O8/c1-27(2)41-43(35(25-49)47-45(41)53)33-21-23-37(31-17-13-11-15-29(31)33)55-39(51)19-9-7-5-6-8-10-20-40(52)56-38-24-22-34(30-16-12-14-18-32(30)38)44-36(26-50)48-46(54)42(44)28(3)4/h11-18,21-24,27-28,35-36,41-44,49-50H,5-10,19-20,25-26H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,41-,42-,43-,44-/m1/s1
InChIKeyXGTNUCHNESAIMN-QZSXPNOESA-N
XLogP7.32
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.96
LogP ≤ 57.32
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] decanedioate?
The IUPAC name of bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate (CID 11061679) is bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate.
What is the SMILES notation for bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate?
The canonical SMILES for bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate is CC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCCCC(=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] decanedioate?
The InChIKey is XGTNUCHNESAIMN-QZSXPNOESA-N. The full InChI is InChI=1S/C46H56N2O8/c1-27(2)41-43(35(25-49)47-45(41)53)33-21-23-37(31-17-13-11-15-29(31)33)55-39(51)19-9-7-5-6-8-10-20-40(52)56-38-24-22-34(30-16-12-14-18-32(30)38)44-36(26-50)48-46(54)42(44)28(3)4/h11-18,21-24,27-28,35-36,41-44,49-50H,5-10,19-20,25-26H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,41-,42-,43-,44-/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] decanedioate?
bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate has a molecular weight of 764.96 g/mol, XLogP of 7.32, 17 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] decanedioate is sourced from PubChem (CID 11061679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).