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

C42H66N2O13 — CID 101017651

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

methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate (PubChem CID 101017651) has the molecular formula C42H66N2O13 and a molecular weight of 806.99 g/mol. Its IUPAC name is methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate.

Molecular Properties

• Compound Name: methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate
• PubChem CID: 101017651
• Molecular Formula: C42H66N2O13
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.46
• IUPAC Name: methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate
• SMILES: 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](c1ccc([N+](=O)[O-])cc1)C(CC)(CC)C(=O)OC
• InChI: InChI=1S/C42H66N2O13/c1-17-42(18-2,37(49)52-16)31(25-20-22-26(23-21-25)44(50)51)43(19-3)32-30(57-36(48)41(13,14)15)29(56-35(47)40(10,11)12)28(55-34(46)39(7,8)9)27(54-32)24-53-33(45)38(4,5)6/h20-23,27-32H,17-19,24H2,1-16H3/t27-,28+,29+,30-,31-,32-/m1/s1
• InChIKey: KUVBYQDGPNIISP-XHHIYLIXSA-N
• XLogP: 7.13
• TPSA: 187.11 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate?

The IUPAC name of methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate (CID 101017651) is methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate.

What is the SMILES notation for methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate?

The canonical SMILES for methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]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](c1ccc([N+](=O)[O-])cc1)C(CC)(CC)C(=O)OC.

What is the InChIKey of methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate?

The InChIKey is KUVBYQDGPNIISP-XHHIYLIXSA-N. The full InChI is InChI=1S/C42H66N2O13/c1-17-42(18-2,37(49)52-16)31(25-20-22-26(23-21-25)44(50)51)43(19-3)32-30(57-36(48)41(13,14)15)29(56-35(47)40(10,11)12)28(55-34(46)39(7,8)9)27(54-32)24-53-33(45)38(4,5)6/h20-23,27-32H,17-19,24H2,1-16H3/t27-,28+,29+,30-,31-,32-/m1/s1.

What are the key properties of methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate?

methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate has a molecular weight of 806.99 g/mol, XLogP of 7.13, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-(4-nitrophenyl)methyl]butanoate is sourced from PubChem (CID 101017651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).