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

C35H42F3N3O11 — CID 6636207

IUPACmethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C35H42F3N3O11/c1-21(31(43)46-2)41-30(42)11-9-25-15-27(50-33(45)40-18-23-8-10-28-29(14-23)49-20-48-28)16-34(51-25)12-4-7-26(52-34)19-47-32(44)39-17-22-5-3-6-24(13-22)35(36,37)38/h3,5-6,8,10,13-14,21,25-27H,4,7,9,11-12,15-20H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/t21-,25?,26?,27?,34?/m0/s1
InChIKeyGKPHKSXPWMYWIS-WWKULXOASA-N
MW737.73 g/mol
LogP4.86
Rot. Bonds12

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

methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (PubChem CID 6636207) has the molecular formula C35H42F3N3O11 and a molecular weight of 737.73 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
PubChem CID6636207
Molecular FormulaC35H42F3N3O11
Molecular Weight737.73 g/mol
Exact Mass737.28
IUPAC Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C35H42F3N3O11/c1-21(31(43)46-2)41-30(42)11-9-25-15-27(50-33(45)40-18-23-8-10-28-29(14-23)49-20-48-28)16-34(51-25)12-4-7-26(52-34)19-47-32(44)39-17-22-5-3-6-24(13-22)35(36,37)38/h3,5-6,8,10,13-14,21,25-27H,4,7,9,11-12,15-20H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/t21-,25?,26?,27?,34?/m0/s1
InChIKeyGKPHKSXPWMYWIS-WWKULXOASA-N
XLogP4.86
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.73
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-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-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (CID 6636207) is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is COC(=O)[C@H](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 methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The InChIKey is GKPHKSXPWMYWIS-WWKULXOASA-N. The full InChI is InChI=1S/C35H42F3N3O11/c1-21(31(43)46-2)41-30(42)11-9-25-15-27(50-33(45)40-18-23-8-10-28-29(14-23)49-20-48-28)16-34(51-25)12-4-7-26(52-34)19-47-32(44)39-17-22-5-3-6-24(13-22)35(36,37)38/h3,5-6,8,10,13-14,21,25-27H,4,7,9,11-12,15-20H2,1-2H3,(H,39,44)(H,40,45)(H,41,42)/t21-,25?,26?,27?,34?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate has a molecular weight of 737.73 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 6636207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).