ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate

C40H63NO11 — CID 134837014

IUPACethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate
SMILESCCOC(=O)CCC[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C40H63NO11/c1-15-47-28(42)18-16-17-26(25-21-19-24(2)20-22-25)41-32-31(52-36(46)40(12,13)14)30(51-35(45)39(9,10)11)29(50-34(44)38(6,7)8)27(49-32)23-48-33(43)37(3,4)5/h19-22,26-27,29-32,41H,15-18,23H2,1-14H3/t26-,27?,29-,30?,31?,32+/m0/s1
InChIKeyKWRKPHUWBFZQHJ-QXGFBANTSA-N
MW733.94 g/mol
LogP6.55
Rot. Bonds13

About ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate

ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate (PubChem CID 134837014) has the molecular formula C40H63NO11 and a molecular weight of 733.94 g/mol. Its IUPAC name is ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate
PubChem CID134837014
Molecular FormulaC40H63NO11
Molecular Weight733.94 g/mol
Exact Mass733.44
IUPAC Nameethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate
SMILESCCOC(=O)CCC[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C40H63NO11/c1-15-47-28(42)18-16-17-26(25-21-19-24(2)20-22-25)41-32-31(52-36(46)40(12,13)14)30(51-35(45)39(9,10)11)29(50-34(44)38(6,7)8)27(49-32)23-48-33(43)37(3,4)5/h19-22,26-27,29-32,41H,15-18,23H2,1-14H3/t26-,27?,29-,30?,31?,32+/m0/s1
InChIKeyKWRKPHUWBFZQHJ-QXGFBANTSA-N
XLogP6.55
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate?
The IUPAC name of ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate (CID 134837014) is ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate.
What is the SMILES notation for ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate?
The canonical SMILES for ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate is CCOC(=O)CCC[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate?
The InChIKey is KWRKPHUWBFZQHJ-QXGFBANTSA-N. The full InChI is InChI=1S/C40H63NO11/c1-15-47-28(42)18-16-17-26(25-21-19-24(2)20-22-25)41-32-31(52-36(46)40(12,13)14)30(51-35(45)39(9,10)11)29(50-34(44)38(6,7)8)27(49-32)23-48-33(43)37(3,4)5/h19-22,26-27,29-32,41H,15-18,23H2,1-14H3/t26-,27?,29-,30?,31?,32+/m0/s1.
What are the key properties of ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate?
ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate has a molecular weight of 733.94 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pentanoate is sourced from PubChem (CID 134837014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).