1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione

C34H39NO6 — CID 118057036

IUPAC1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](CC(=O)CCC(C)=O)CN2C(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H39NO6/c1-24(36)10-15-31(38)21-26-20-30(35(22-26)25(2)37)23-41-34(27-8-6-5-7-9-27,28-11-16-32(39-3)17-12-28)29-13-18-33(40-4)19-14-29/h5-9,11-14,16-19,26,30H,10,15,20-23H2,1-4H3/t26-,30-/m0/s1
InChIKeyFFFGGXOVXMAXLD-YZNIXAGQSA-N
MW557.69 g/mol
LogP5.58
Rot. Bonds13

About 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione

1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione (PubChem CID 118057036) has the molecular formula C34H39NO6 and a molecular weight of 557.69 g/mol. Its IUPAC name is 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione.

Molecular Properties

Compound Name1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione
PubChem CID118057036
Molecular FormulaC34H39NO6
Molecular Weight557.69 g/mol
Exact Mass557.28
IUPAC Name1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione
SMILESCOc1ccc(C(OC[C@@H]2C[C@@H](CC(=O)CCC(C)=O)CN2C(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H39NO6/c1-24(36)10-15-31(38)21-26-20-30(35(22-26)25(2)37)23-41-34(27-8-6-5-7-9-27,28-11-16-32(39-3)17-12-28)29-13-18-33(40-4)19-14-29/h5-9,11-14,16-19,26,30H,10,15,20-23H2,1-4H3/t26-,30-/m0/s1
InChIKeyFFFGGXOVXMAXLD-YZNIXAGQSA-N
XLogP5.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione?
The IUPAC name of 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione (CID 118057036) is 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione.
What is the SMILES notation for 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione?
The canonical SMILES for 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione is COc1ccc(C(OC[C@@H]2C[C@@H](CC(=O)CCC(C)=O)CN2C(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione?
The InChIKey is FFFGGXOVXMAXLD-YZNIXAGQSA-N. The full InChI is InChI=1S/C34H39NO6/c1-24(36)10-15-31(38)21-26-20-30(35(22-26)25(2)37)23-41-34(27-8-6-5-7-9-27,28-11-16-32(39-3)17-12-28)29-13-18-33(40-4)19-14-29/h5-9,11-14,16-19,26,30H,10,15,20-23H2,1-4H3/t26-,30-/m0/s1.
What are the key properties of 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione?
1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione has a molecular weight of 557.69 g/mol, XLogP of 5.58, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-1-acetyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]hexane-2,5-dione is sourced from PubChem (CID 118057036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).