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

C45H53N3O10 — CID 6540311

IUPACethyl (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
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCCOc3ccccc3)O2)O1
InChIInChI=1S/C45H53N3O10/c1-2-53-42(50)40(27-32-13-5-3-6-14-32)48-41(49)23-22-36-28-38(56-44(52)47-30-34-17-11-16-33-15-9-10-21-39(33)34)29-45(57-36)24-12-20-37(58-45)31-55-43(51)46-25-26-54-35-18-7-4-8-19-35/h3-11,13-19,21,36-38,40H,2,12,20,22-31H2,1H3,(H,46,51)(H,47,52)(H,48,49)/t36-,37-,38-,40+,45+/m1/s1
InChIKeySAYMMEWWURRONN-HOKFHORWSA-N
MW795.93 g/mol
LogP6.76
Rot. Bonds17

About 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

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 (PubChem CID 6540311) has the molecular formula C45H53N3O10 and a molecular weight of 795.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID6540311
Molecular FormulaC45H53N3O10
Molecular Weight795.93 g/mol
Exact Mass795.37
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCCOc3ccccc3)O2)O1
InChIInChI=1S/C45H53N3O10/c1-2-53-42(50)40(27-32-13-5-3-6-14-32)48-41(49)23-22-36-28-38(56-44(52)47-30-34-17-11-16-33-15-9-10-21-39(33)34)29-45(57-36)24-12-20-37(58-45)31-55-43(51)46-25-26-54-35-18-7-4-8-19-35/h3-11,13-19,21,36-38,40H,2,12,20,22-31H2,1H3,(H,46,51)(H,47,52)(H,48,49)/t36-,37-,38-,40+,45+/m1/s1
InChIKeySAYMMEWWURRONN-HOKFHORWSA-N
XLogP6.76
TPSA159.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
CID 6636395
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
(2S)-2-[3-[(2R,4R,6S,8R)-8-(2,2-diphenylethylcarbamoyloxymethyl)-4-[2-(4-fluorophenyl)ethylcarbamoyloxy]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoic acid
CID 6613283
ethyl 2-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]-3-phenylpropanoate
CID 48680471
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
ethyl 2-[2-(3-methoxyphenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736819
N-[2-(3,4-dimethylphenoxy)ethyl]-2-naphthalen-1-ylacetamide
CID 2222927
(2S)-N-[2-(4-ethylphenoxy)ethyl]-2-methyl-3-naphthalen-1-ylpropanamide
CID 100509329
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCCOc3ccccc3)O2)O1.
What is the InChIKey of 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?
The InChIKey is SAYMMEWWURRONN-HOKFHORWSA-N. The full InChI is InChI=1S/C45H53N3O10/c1-2-53-42(50)40(27-32-13-5-3-6-14-32)48-41(49)23-22-36-28-38(56-44(52)47-30-34-17-11-16-33-15-9-10-21-39(33)34)29-45(57-36)24-12-20-37(58-45)31-55-43(51)46-25-26-54-35-18-7-4-8-19-35/h3-11,13-19,21,36-38,40H,2,12,20,22-31H2,1H3,(H,46,51)(H,47,52)(H,48,49)/t36-,37-,38-,40+,45+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 795.93 g/mol, XLogP of 6.76, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6540311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).