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

C43H54FN3O10 — CID 6636346

IUPACethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C43H54FN3O10/c1-3-53-40(49)37(26-31-10-5-4-6-11-31)47-39(48)20-19-34-27-36(55-42(51)46-24-21-30-15-17-33(44)18-16-30)28-43(56-34)23-9-13-35(57-43)29-54-41(50)45-25-22-32-12-7-8-14-38(32)52-2/h4-8,10-12,14-18,34-37H,3,9,13,19-29H2,1-2H3,(H,45,50)(H,46,51)(H,47,48)/t34?,35?,36?,37-,43?/m0/s1
InChIKeyMPPNOJQXUYFNCQ-KSKCNTFMSA-N
MW791.91 g/mol
LogP5.96
Rot. Bonds18

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

ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (PubChem CID 6636346) has the molecular formula C43H54FN3O10 and a molecular weight of 791.91 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
PubChem CID6636346
Molecular FormulaC43H54FN3O10
Molecular Weight791.91 g/mol
Exact Mass791.38
IUPAC Nameethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C43H54FN3O10/c1-3-53-40(49)37(26-31-10-5-4-6-11-31)47-39(48)20-19-34-27-36(55-42(51)46-24-21-30-15-17-33(44)18-16-30)28-43(56-34)23-9-13-35(57-43)29-54-41(50)45-25-22-32-12-7-8-14-38(32)52-2/h4-8,10-12,14-18,34-37H,3,9,13,19-29H2,1-2H3,(H,45,50)(H,46,51)(H,47,48)/t34?,35?,36?,37-,43?/m0/s1
InChIKeyMPPNOJQXUYFNCQ-KSKCNTFMSA-N
XLogP5.96
TPSA159.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.91
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (CID 6636346) is ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1.
What is the InChIKey of ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The InChIKey is MPPNOJQXUYFNCQ-KSKCNTFMSA-N. The full InChI is InChI=1S/C43H54FN3O10/c1-3-53-40(49)37(26-31-10-5-4-6-11-31)47-39(48)20-19-34-27-36(55-42(51)46-24-21-30-15-17-33(44)18-16-30)28-43(56-34)23-9-13-35(57-43)29-54-41(50)45-25-22-32-12-7-8-14-38(32)52-2/h4-8,10-12,14-18,34-37H,3,9,13,19-29H2,1-2H3,(H,45,50)(H,46,51)(H,47,48)/t34?,35?,36?,37-,43?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate has a molecular weight of 791.91 g/mol, XLogP of 5.96, 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-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6636346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).