ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate

C43H54F3N3O9 — CID 6540392

IUPACethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate
SMILESCCOC(=O)[C@H](CCC(C)C)NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C43H54F3N3O9/c1-4-54-39(51)37(19-17-28(2)3)49-38(50)20-18-33-23-35(56-41(53)48-26-31-13-8-12-30-11-5-6-16-36(30)31)24-42(57-33)21-9-15-34(58-42)27-55-40(52)47-25-29-10-7-14-32(22-29)43(44,45)46/h5-8,10-14,16,22,28,33-35,37H,4,9,15,17-21,23-27H2,1-3H3,(H,47,52)(H,48,53)(H,49,50)/t33-,34-,35-,37+,42+/m1/s1
InChIKeyLAKUMDZVUTZKRE-HQZPVLHKSA-N
MW813.91 g/mol
LogP8.09
Rot. Bonds16

About ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate

ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate (PubChem CID 6540392) has the molecular formula C43H54F3N3O9 and a molecular weight of 813.91 g/mol. Its IUPAC name is ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate
PubChem CID6540392
Molecular FormulaC43H54F3N3O9
Molecular Weight813.91 g/mol
Exact Mass813.38
IUPAC Nameethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate
SMILESCCOC(=O)[C@H](CCC(C)C)NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1
InChIInChI=1S/C43H54F3N3O9/c1-4-54-39(51)37(19-17-28(2)3)49-38(50)20-18-33-23-35(56-41(53)48-26-31-13-8-12-30-11-5-6-16-36(30)31)24-42(57-33)21-9-15-34(58-42)27-55-40(52)47-25-29-10-7-14-32(22-29)43(44,45)46/h5-8,10-14,16,22,28,33-35,37H,4,9,15,17-21,23-27H2,1-3H3,(H,47,52)(H,48,53)(H,49,50)/t33-,34-,35-,37+,42+/m1/s1
InChIKeyLAKUMDZVUTZKRE-HQZPVLHKSA-N
XLogP8.09
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.91
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate with MolForge

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Related Compounds

ethyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
CID 6540311
N-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
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CID 46450428
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
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2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
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1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 41182500
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CID 3430050
(2S)-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate?
The IUPAC name of ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate (CID 6540392) is ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate.
What is the SMILES notation for ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate?
The canonical SMILES for ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate is CCOC(=O)[C@H](CCC(C)C)NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCc3cccc(C(F)(F)F)c3)O2)O1.
What is the InChIKey of ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate?
The InChIKey is LAKUMDZVUTZKRE-HQZPVLHKSA-N. The full InChI is InChI=1S/C43H54F3N3O9/c1-4-54-39(51)37(19-17-28(2)3)49-38(50)20-18-33-23-35(56-41(53)48-26-31-13-8-12-30-11-5-6-16-36(30)31)24-42(57-33)21-9-15-34(58-42)27-55-40(52)47-25-29-10-7-14-32(22-29)43(44,45)46/h5-8,10-14,16,22,28,33-35,37H,4,9,15,17-21,23-27H2,1-3H3,(H,47,52)(H,48,53)(H,49,50)/t33-,34-,35-,37+,42+/m1/s1.
What are the key properties of ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate?
ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate has a molecular weight of 813.91 g/mol, XLogP of 8.09, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate is sourced from PubChem (CID 6540392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).