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

C42H67NO11 — CID 101017653

IUPACmethyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate
SMILESCCN([C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)[C@H](c1ccccc1)C(CC)(CC)C(=O)OC
InChIInChI=1S/C42H67NO11/c1-17-42(18-2,37(48)49-16)31(26-23-21-20-22-24-26)43(19-3)32-30(54-36(47)41(13,14)15)29(53-35(46)40(10,11)12)28(52-34(45)39(7,8)9)27(51-32)25-50-33(44)38(4,5)6/h20-24,27-32H,17-19,25H2,1-16H3/t27-,28-,29+,30-,31-,32-/m1/s1
InChIKeyXPHJDGIUAMHGDE-RJVJZGPBSA-N
MW761.99 g/mol
LogP7.22
Rot. Bonds13

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

methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate (PubChem CID 101017653) has the molecular formula C42H67NO11 and a molecular weight of 761.99 g/mol. Its IUPAC name is methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate
PubChem CID101017653
Molecular FormulaC42H67NO11
Molecular Weight761.99 g/mol
Exact Mass761.47
IUPAC Namemethyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate
SMILESCCN([C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)[C@H](c1ccccc1)C(CC)(CC)C(=O)OC
InChIInChI=1S/C42H67NO11/c1-17-42(18-2,37(48)49-16)31(26-23-21-20-22-24-26)43(19-3)32-30(54-36(47)41(13,14)15)29(53-35(46)40(10,11)12)28(52-34(45)39(7,8)9)27(51-32)25-50-33(44)38(4,5)6/h20-24,27-32H,17-19,25H2,1-16H3/t27-,28-,29+,30-,31-,32-/m1/s1
InChIKeyXPHJDGIUAMHGDE-RJVJZGPBSA-N
XLogP7.22
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate?
The IUPAC name of methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate (CID 101017653) is methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate.
What is the SMILES notation for methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate?
The canonical SMILES for methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate is CCN([C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)[C@H](c1ccccc1)C(CC)(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate?
The InChIKey is XPHJDGIUAMHGDE-RJVJZGPBSA-N. The full InChI is InChI=1S/C42H67NO11/c1-17-42(18-2,37(48)49-16)31(26-23-21-20-22-24-26)43(19-3)32-30(54-36(47)41(13,14)15)29(53-35(46)40(10,11)12)28(52-34(45)39(7,8)9)27(51-32)25-50-33(44)38(4,5)6/h20-24,27-32H,17-19,25H2,1-16H3/t27-,28-,29+,30-,31-,32-/m1/s1.
What are the key properties of methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate?
methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate has a molecular weight of 761.99 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate is sourced from PubChem (CID 101017653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).