[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate

C38H47NO7 — CID 118048067

IUPAC[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate
SMILESCCCCCCC(=O)N1C[C@H](OC(=O)CCC(C)=O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C38H47NO7/c1-5-6-7-11-14-36(41)39-26-35(46-37(42)24-15-28(2)40)25-32(39)27-45-38(29-12-9-8-10-13-29,30-16-20-33(43-3)21-17-30)31-18-22-34(44-4)23-19-31/h8-10,12-13,16-23,32,35H,5-7,11,14-15,24-27H2,1-4H3/t32-,35+/m0/s1
InChIKeyJCPSDVVWMMRRDE-HJIQQCSTSA-N
MW629.79 g/mol
LogP6.86
Rot. Bonds17

About [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate

[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate (PubChem CID 118048067) has the molecular formula C38H47NO7 and a molecular weight of 629.79 g/mol. Its IUPAC name is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate
PubChem CID118048067
Molecular FormulaC38H47NO7
Molecular Weight629.79 g/mol
Exact Mass629.34
IUPAC Name[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate
SMILESCCCCCCC(=O)N1C[C@H](OC(=O)CCC(C)=O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C38H47NO7/c1-5-6-7-11-14-36(41)39-26-35(46-37(42)24-15-28(2)40)25-32(39)27-45-38(29-12-9-8-10-13-29,30-16-20-33(43-3)21-17-30)31-18-22-34(44-4)23-19-31/h8-10,12-13,16-23,32,35H,5-7,11,14-15,24-27H2,1-4H3/t32-,35+/m0/s1
InChIKeyJCPSDVVWMMRRDE-HJIQQCSTSA-N
XLogP6.86
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate?
The IUPAC name of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate (CID 118048067) is [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate?
The canonical SMILES for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate is CCCCCCC(=O)N1C[C@H](OC(=O)CCC(C)=O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate?
The InChIKey is JCPSDVVWMMRRDE-HJIQQCSTSA-N. The full InChI is InChI=1S/C38H47NO7/c1-5-6-7-11-14-36(41)39-26-35(46-37(42)24-15-28(2)40)25-32(39)27-45-38(29-12-9-8-10-13-29,30-16-20-33(43-3)21-17-30)31-18-22-34(44-4)23-19-31/h8-10,12-13,16-23,32,35H,5-7,11,14-15,24-27H2,1-4H3/t32-,35+/m0/s1.
What are the key properties of [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate?
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate has a molecular weight of 629.79 g/mol, XLogP of 6.86, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-heptanoylpyrrolidin-3-yl] 4-oxopentanoate is sourced from PubChem (CID 118048067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).