methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

C41H50FN3O9 — CID 6636380

IUPACmethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCCc2ccc(F)cc2)CC2(CCCC(COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1
InChIInChI=1S/C41H50FN3O9/c1-28(38(47)50-2)45-37(46)20-19-33-24-35(52-40(49)43-23-21-29-15-17-32(42)18-16-29)25-41(53-33)22-9-14-34(54-41)27-51-39(48)44-26-36(30-10-5-3-6-11-30)31-12-7-4-8-13-31/h3-8,10-13,15-18,28,33-36H,9,14,19-27H2,1-2H3,(H,43,49)(H,44,48)(H,45,46)/t28-,33?,34?,35?,41?/m0/s1
InChIKeyGMHXGDJJFIXIKK-IWWQTUADSA-N
MW747.86 g/mol
LogP5.92
Rot. Bonds15

About methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (PubChem CID 6636380) has the molecular formula C41H50FN3O9 and a molecular weight of 747.86 g/mol. Its IUPAC name is methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
PubChem CID6636380
Molecular FormulaC41H50FN3O9
Molecular Weight747.86 g/mol
Exact Mass747.35
IUPAC Namemethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCCc2ccc(F)cc2)CC2(CCCC(COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1
InChIInChI=1S/C41H50FN3O9/c1-28(38(47)50-2)45-37(46)20-19-33-24-35(52-40(49)43-23-21-29-15-17-32(42)18-16-29)25-41(53-33)22-9-14-34(54-41)27-51-39(48)44-26-36(30-10-5-3-6-11-30)31-12-7-4-8-13-31/h3-8,10-13,15-18,28,33-36H,9,14,19-27H2,1-2H3,(H,43,49)(H,44,48)(H,45,46)/t28-,33?,34?,35?,41?/m0/s1
InChIKeyGMHXGDJJFIXIKK-IWWQTUADSA-N
XLogP5.92
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.86
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (CID 6636380) is methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCCc2ccc(F)cc2)CC2(CCCC(COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1.
What is the InChIKey of methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The InChIKey is GMHXGDJJFIXIKK-IWWQTUADSA-N. The full InChI is InChI=1S/C41H50FN3O9/c1-28(38(47)50-2)45-37(46)20-19-33-24-35(52-40(49)43-23-21-29-15-17-32(42)18-16-29)25-41(53-33)22-9-14-34(54-41)27-51-39(48)44-26-36(30-10-5-3-6-11-30)31-12-7-4-8-13-31/h3-8,10-13,15-18,28,33-36H,9,14,19-27H2,1-2H3,(H,43,49)(H,44,48)(H,45,46)/t28-,33?,34?,35?,41?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate has a molecular weight of 747.86 g/mol, XLogP of 5.92, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 6636380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).