ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate

C42H52FN3O10 — CID 6636325

IUPACethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC(OC(=O)NCCc2ccc(F)cc2)CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1
InChIInChI=1S/C42H52FN3O10/c1-2-51-39(48)37(26-31-10-5-3-6-11-31)46-38(47)20-19-34-27-36(54-41(50)44-23-21-30-15-17-32(43)18-16-30)28-42(55-34)22-9-14-35(56-42)29-53-40(49)45-24-25-52-33-12-7-4-8-13-33/h3-8,10-13,15-18,34-37H,2,9,14,19-29H2,1H3,(H,44,50)(H,45,49)(H,46,47)/t34?,35?,36?,37-,42?/m0/s1
InChIKeyPVDYGPVTNJYTEN-SHQZBGOYSA-N
MW777.89 g/mol
LogP5.78
Rot. Bonds18

About ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate

ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (PubChem CID 6636325) has the molecular formula C42H52FN3O10 and a molecular weight of 777.89 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
PubChem CID6636325
Molecular FormulaC42H52FN3O10
Molecular Weight777.89 g/mol
Exact Mass777.36
IUPAC Nameethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC(OC(=O)NCCc2ccc(F)cc2)CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1
InChIInChI=1S/C42H52FN3O10/c1-2-51-39(48)37(26-31-10-5-3-6-11-31)46-38(47)20-19-34-27-36(54-41(50)44-23-21-30-15-17-32(43)18-16-30)28-42(55-34)22-9-14-35(56-42)29-53-40(49)45-24-25-52-33-12-7-4-8-13-33/h3-8,10-13,15-18,34-37H,2,9,14,19-29H2,1H3,(H,44,50)(H,45,49)(H,46,47)/t34?,35?,36?,37-,42?/m0/s1
InChIKeyPVDYGPVTNJYTEN-SHQZBGOYSA-N
XLogP5.78
TPSA159.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.89
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (CID 6636325) is ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC(OC(=O)NCCc2ccc(F)cc2)CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1.
What is the InChIKey of ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The InChIKey is PVDYGPVTNJYTEN-SHQZBGOYSA-N. The full InChI is InChI=1S/C42H52FN3O10/c1-2-51-39(48)37(26-31-10-5-3-6-11-31)46-38(47)20-19-34-27-36(54-41(50)44-23-21-30-15-17-32(43)18-16-30)28-42(55-34)22-9-14-35(56-42)29-53-40(49)45-24-25-52-33-12-7-4-8-13-33/h3-8,10-13,15-18,34-37H,2,9,14,19-29H2,1H3,(H,44,50)(H,45,49)(H,46,47)/t34?,35?,36?,37-,42?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate has a molecular weight of 777.89 g/mol, XLogP of 5.78, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6636325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).