[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate

C34H38N2O8 — CID 102185045

IUPAC[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
SMILESCCCNC(=O)C1C2OC(C(OC(C)=O)C2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1C(N)=O
InChIInChI=1S/C34H38N2O8/c1-5-19-36-33(39)27-26(32(35)38)28-30(42-20(2)37)31(29(27)43-28)44-34(21-9-7-6-8-10-21,22-11-15-24(40-3)16-12-22)23-13-17-25(41-4)18-14-23/h6-18,26-31H,5,19H2,1-4H3,(H2,35,38)(H,36,39)
InChIKeyQAAMLXRZPODXBA-UHFFFAOYSA-N
MW602.68 g/mol
LogP3.34
Rot. Bonds12

About [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate

[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate (PubChem CID 102185045) has the molecular formula C34H38N2O8 and a molecular weight of 602.68 g/mol. Its IUPAC name is [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate.

Molecular Properties

Compound Name[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
PubChem CID102185045
Molecular FormulaC34H38N2O8
Molecular Weight602.68 g/mol
Exact Mass602.26
IUPAC Name[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
SMILESCCCNC(=O)C1C2OC(C(OC(C)=O)C2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1C(N)=O
InChIInChI=1S/C34H38N2O8/c1-5-19-36-33(39)27-26(32(35)38)28-30(42-20(2)37)31(29(27)43-28)44-34(21-9-7-6-8-10-21,22-11-15-24(40-3)16-12-22)23-13-17-25(41-4)18-14-23/h6-18,26-31H,5,19H2,1-4H3,(H2,35,38)(H,36,39)
InChIKeyQAAMLXRZPODXBA-UHFFFAOYSA-N
XLogP3.34
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid
CID 168830110
4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 59114129
[(2S,3R,4S)-2-acetyloxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 23244298
(3R,3aR,6R,6aR)-6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176862335
6-[bis(4-methoxyphenyl)-phenylmethoxy]-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3,5-triol
CID 90975128
[(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 139581828
2-(4-methoxyphenyl)-2-(4-methylphenyl)-2-phenylacetamide
CID 121405860
N-[(2R)-2-[(2R,3S,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3,5-dihydroxyoxolan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,2,2-trifluoroacetamide
CID 171125828
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid
CID 155433671
[4-[bis(4-methoxyphenyl)-phenylmethoxy]-1-methylpyrrolidin-3-yl]methanol
CID 59408053
pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate
CID 90223936
3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid
CID 168830107

Frequently Asked Questions

What is the IUPAC name of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The IUPAC name of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate (CID 102185045) is [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate.
What is the SMILES notation for [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The canonical SMILES for [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate is CCCNC(=O)C1C2OC(C(OC(C)=O)C2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1C(N)=O.
What is the InChIKey of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The InChIKey is QAAMLXRZPODXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O8/c1-5-19-36-33(39)27-26(32(35)38)28-30(42-20(2)37)31(29(27)43-28)44-34(21-9-7-6-8-10-21,22-11-15-24(40-3)16-12-22)23-13-17-25(41-4)18-14-23/h6-18,26-31H,5,19H2,1-4H3,(H2,35,38)(H,36,39).
What are the key properties of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate has a molecular weight of 602.68 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate is sourced from PubChem (CID 102185045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).