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

C39H50F3N3O11 — CID 6636187

IUPACethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C39H50F3N3O11/c1-4-50-35(47)31(15-24(2)3)45-34(46)13-11-28-18-30(54-37(49)44-21-26-10-12-32-33(17-26)53-23-52-32)19-38(55-28)14-6-9-29(56-38)22-51-36(48)43-20-25-7-5-8-27(16-25)39(40,41)42/h5,7-8,10,12,16-17,24,28-31H,4,6,9,11,13-15,18-23H2,1-3H3,(H,43,48)(H,44,49)(H,45,46)/t28?,29?,30?,31-,38?/m0/s1
InChIKeyYLMHXDYBDVLWCW-ZHZZLDMOSA-N
MW793.83 g/mol
LogP6.27
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]-4-methylpentanoate

ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate (PubChem CID 6636187) has the molecular formula C39H50F3N3O11 and a molecular weight of 793.83 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]-4-methylpentanoate.

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]-4-methylpentanoate
PubChem CID6636187
Molecular FormulaC39H50F3N3O11
Molecular Weight793.83 g/mol
Exact Mass793.34
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]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C39H50F3N3O11/c1-4-50-35(47)31(15-24(2)3)45-34(46)13-11-28-18-30(54-37(49)44-21-26-10-12-32-33(17-26)53-23-52-32)19-38(55-28)14-6-9-29(56-38)22-51-36(48)43-20-25-7-5-8-27(16-25)39(40,41)42/h5,7-8,10,12,16-17,24,28-31H,4,6,9,11,13-15,18-23H2,1-3H3,(H,43,48)(H,44,49)(H,45,46)/t28?,29?,30?,31-,38?/m0/s1
InChIKeyYLMHXDYBDVLWCW-ZHZZLDMOSA-N
XLogP6.27
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.83
LogP ≤ 56.27
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]-4-methylpentanoate 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]-4-methylpentanoate?
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]-4-methylpentanoate (CID 6636187) 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]-4-methylpentanoate.
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]-4-methylpentanoate?
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]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)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]-4-methylpentanoate?
The InChIKey is YLMHXDYBDVLWCW-ZHZZLDMOSA-N. The full InChI is InChI=1S/C39H50F3N3O11/c1-4-50-35(47)31(15-24(2)3)45-34(46)13-11-28-18-30(54-37(49)44-21-26-10-12-32-33(17-26)53-23-52-32)19-38(55-28)14-6-9-29(56-38)22-51-36(48)43-20-25-7-5-8-27(16-25)39(40,41)42/h5,7-8,10,12,16-17,24,28-31H,4,6,9,11,13-15,18-23H2,1-3H3,(H,43,48)(H,44,49)(H,45,46)/t28?,29?,30?,31-,38?/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]-4-methylpentanoate?
ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-4-methylpentanoate has a molecular weight of 793.83 g/mol, XLogP of 6.27, 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]-4-methylpentanoate is sourced from PubChem (CID 6636187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).