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

C45H58FN3O9 — CID 6636205

IUPACethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(OC(=O)NCCc2ccc(F)cc2)CC2(CCCC(COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1
InChIInChI=1S/C45H58FN3O9/c1-4-54-42(51)40(26-31(2)3)49-41(50)22-21-36-27-38(56-44(53)47-25-23-32-17-19-35(46)20-18-32)28-45(57-36)24-11-16-37(58-45)30-55-43(52)48-29-39(33-12-7-5-8-13-33)34-14-9-6-10-15-34/h5-10,12-15,17-20,31,36-40H,4,11,16,21-30H2,1-3H3,(H,47,53)(H,48,52)(H,49,50)/t36?,37?,38?,40-,45?/m0/s1
InChIKeyOVAOIOBNABLNPF-SFBYAIRZSA-N
MW803.97 g/mol
LogP7.34
Rot. Bonds18

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

ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate (PubChem CID 6636205) has the molecular formula C45H58FN3O9 and a molecular weight of 803.97 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate
PubChem CID6636205
Molecular FormulaC45H58FN3O9
Molecular Weight803.97 g/mol
Exact Mass803.42
IUPAC Nameethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(OC(=O)NCCc2ccc(F)cc2)CC2(CCCC(COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1
InChIInChI=1S/C45H58FN3O9/c1-4-54-42(51)40(26-31(2)3)49-41(50)22-21-36-27-38(56-44(53)47-25-23-32-17-19-35(46)20-18-32)28-45(57-36)24-11-16-37(58-45)30-55-43(52)48-29-39(33-12-7-5-8-13-33)34-14-9-6-10-15-34/h5-10,12-15,17-20,31,36-40H,4,11,16,21-30H2,1-3H3,(H,47,53)(H,48,52)(H,49,50)/t36?,37?,38?,40-,45?/m0/s1
InChIKeyOVAOIOBNABLNPF-SFBYAIRZSA-N
XLogP7.34
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate 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-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate (CID 6636205) is ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(OC(=O)NCCc2ccc(F)cc2)CC2(CCCC(COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1.
What is the InChIKey of ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate?
The InChIKey is OVAOIOBNABLNPF-SFBYAIRZSA-N. The full InChI is InChI=1S/C45H58FN3O9/c1-4-54-42(51)40(26-31(2)3)49-41(50)22-21-36-27-38(56-44(53)47-25-23-32-17-19-35(46)20-18-32)28-45(57-36)24-11-16-37(58-45)30-55-43(52)48-29-39(33-12-7-5-8-13-33)34-14-9-6-10-15-34/h5-10,12-15,17-20,31,36-40H,4,11,16,21-30H2,1-3H3,(H,47,53)(H,48,52)(H,49,50)/t36?,37?,38?,40-,45?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate?
ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate has a molecular weight of 803.97 g/mol, XLogP of 7.34, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 6636205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).