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

C36H48FN3O10 — CID 6636381

IUPACmethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C36H48FN3O10/c1-24(33(42)46-3)40-32(41)15-14-28-21-30(48-35(44)39-19-16-25-10-12-27(37)13-11-25)22-36(49-28)18-6-8-29(50-36)23-47-34(43)38-20-17-26-7-4-5-9-31(26)45-2/h4-5,7,9-13,24,28-30H,6,8,14-23H2,1-3H3,(H,38,43)(H,39,44)(H,40,41)/t24-,28?,29?,30?,36?/m0/s1
InChIKeyILXHPJUJQUPGEV-QHIYTLACSA-N
MW701.79 g/mol
LogP4.34
Rot. Bonds15

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

methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (PubChem CID 6636381) has the molecular formula C36H48FN3O10 and a molecular weight of 701.79 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
PubChem CID6636381
Molecular FormulaC36H48FN3O10
Molecular Weight701.79 g/mol
Exact Mass701.33
IUPAC Namemethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C36H48FN3O10/c1-24(33(42)46-3)40-32(41)15-14-28-21-30(48-35(44)39-19-16-25-10-12-27(37)13-11-25)22-36(49-28)18-6-8-29(50-36)23-47-34(43)38-20-17-26-7-4-5-9-31(26)45-2/h4-5,7,9-13,24,28-30H,6,8,14-23H2,1-3H3,(H,38,43)(H,39,44)(H,40,41)/t24-,28?,29?,30?,36?/m0/s1
InChIKeyILXHPJUJQUPGEV-QHIYTLACSA-N
XLogP4.34
TPSA159.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.79
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (CID 6636381) is methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1.
What is the InChIKey of methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The InChIKey is ILXHPJUJQUPGEV-QHIYTLACSA-N. The full InChI is InChI=1S/C36H48FN3O10/c1-24(33(42)46-3)40-32(41)15-14-28-21-30(48-35(44)39-19-16-25-10-12-27(37)13-11-25)22-36(49-28)18-6-8-29(50-36)23-47-34(43)38-20-17-26-7-4-5-9-31(26)45-2/h4-5,7,9-13,24,28-30H,6,8,14-23H2,1-3H3,(H,38,43)(H,39,44)(H,40,41)/t24-,28?,29?,30?,36?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate has a molecular weight of 701.79 g/mol, XLogP of 4.34, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 6636381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).