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

C40H56FN3O10 — CID 6636363

IUPACethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C40H56FN3O10/c1-5-50-37(46)34(23-27(2)3)44-36(45)17-16-31-24-33(52-39(48)43-21-18-28-12-14-30(41)15-13-28)25-40(53-31)20-8-10-32(54-40)26-51-38(47)42-22-19-29-9-6-7-11-35(29)49-4/h6-7,9,11-15,27,31-34H,5,8,10,16-26H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/t31?,32?,33?,34-,40?/m0/s1
InChIKeySMVRYQJHIFWOPA-MKZCQGDWSA-N
MW757.90 g/mol
LogP5.76
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]-4-methylpentanoate

ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate (PubChem CID 6636363) has the molecular formula C40H56FN3O10 and a molecular weight of 757.90 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]-4-methylpentanoate.

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]-4-methylpentanoate
PubChem CID6636363
Molecular FormulaC40H56FN3O10
Molecular Weight757.90 g/mol
Exact Mass757.39
IUPAC Nameethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C40H56FN3O10/c1-5-50-37(46)34(23-27(2)3)44-36(45)17-16-31-24-33(52-39(48)43-21-18-28-12-14-30(41)15-13-28)25-40(53-31)20-8-10-32(54-40)26-51-38(47)42-22-19-29-9-6-7-11-35(29)49-4/h6-7,9,11-15,27,31-34H,5,8,10,16-26H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/t31?,32?,33?,34-,40?/m0/s1
InChIKeySMVRYQJHIFWOPA-MKZCQGDWSA-N
XLogP5.76
TPSA159.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.90
LogP ≤ 55.76
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]-4-methylpentanoate 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]-4-methylpentanoate?
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]-4-methylpentanoate (CID 6636363) is ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate.
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]-4-methylpentanoate?
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]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)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]-4-methylpentanoate?
The InChIKey is SMVRYQJHIFWOPA-MKZCQGDWSA-N. The full InChI is InChI=1S/C40H56FN3O10/c1-5-50-37(46)34(23-27(2)3)44-36(45)17-16-31-24-33(52-39(48)43-21-18-28-12-14-30(41)15-13-28)25-40(53-31)20-8-10-32(54-40)26-51-38(47)42-22-19-29-9-6-7-11-35(29)49-4/h6-7,9,11-15,27,31-34H,5,8,10,16-26H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/t31?,32?,33?,34-,40?/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]-4-methylpentanoate?
ethyl (2S)-2-[3-[4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate has a molecular weight of 757.90 g/mol, XLogP of 5.76, 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]-4-methylpentanoate is sourced from PubChem (CID 6636363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).