ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate

C42H48F3N3O11 — CID 6636167

IUPACethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C42H48F3N3O11/c1-2-53-38(50)34(19-27-8-4-3-5-9-27)48-37(49)16-14-31-21-33(57-40(52)47-24-29-13-15-35-36(20-29)56-26-55-35)22-41(58-31)17-7-12-32(59-41)25-54-39(51)46-23-28-10-6-11-30(18-28)42(43,44)45/h3-6,8-11,13,15,18,20,31-34H,2,7,12,14,16-17,19,21-26H2,1H3,(H,46,51)(H,47,52)(H,48,49)/t31?,32?,33?,34-,41?/m0/s1
InChIKeyLCJRBNVGPWXOQW-ONKWUIRVSA-N
MW827.85 g/mol
LogP6.47
Rot. Bonds15

About ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate

ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (PubChem CID 6636167) has the molecular formula C42H48F3N3O11 and a molecular weight of 827.85 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
PubChem CID6636167
Molecular FormulaC42H48F3N3O11
Molecular Weight827.85 g/mol
Exact Mass827.32
IUPAC Nameethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C42H48F3N3O11/c1-2-53-38(50)34(19-27-8-4-3-5-9-27)48-37(49)16-14-31-21-33(57-40(52)47-24-29-13-15-35-36(20-29)56-26-55-35)22-41(58-31)17-7-12-32(59-41)25-54-39(51)46-23-28-10-6-11-30(18-28)42(43,44)45/h3-6,8-11,13,15,18,20,31-34H,2,7,12,14,16-17,19,21-26H2,1H3,(H,46,51)(H,47,52)(H,48,49)/t31?,32?,33?,34-,41?/m0/s1
InChIKeyLCJRBNVGPWXOQW-ONKWUIRVSA-N
XLogP6.47
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.85
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-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-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (CID 6636167) is ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1.
What is the InChIKey of ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The InChIKey is LCJRBNVGPWXOQW-ONKWUIRVSA-N. The full InChI is InChI=1S/C42H48F3N3O11/c1-2-53-38(50)34(19-27-8-4-3-5-9-27)48-37(49)16-14-31-21-33(57-40(52)47-24-29-13-15-35-36(20-29)56-26-55-35)22-41(58-31)17-7-12-32(59-41)25-54-39(51)46-23-28-10-6-11-30(18-28)42(43,44)45/h3-6,8-11,13,15,18,20,31-34H,2,7,12,14,16-17,19,21-26H2,1H3,(H,46,51)(H,47,52)(H,48,49)/t31?,32?,33?,34-,41?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate has a molecular weight of 827.85 g/mol, XLogP of 6.47, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6636167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).