[(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate

C22H27NO11 — CID 140974184

IUPAC[(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])C(=O)Nc1ccccc1
InChIInChI=1S/C22H27NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h6-10,18-21H,11H2,1-5H3,(H,23,29)/t18-,19-,20+,21-/m1/s1/i1D,2D,3D,4D,5D
InChIKeyUOVCYSVLSRDMIY-XGTSMNQSSA-N
MW486.48 g/mol
LogP0.92
Rot. Bonds16

About [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate

[(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate (PubChem CID 140974184) has the molecular formula C22H27NO11 and a molecular weight of 486.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate
PubChem CID140974184
Molecular FormulaC22H27NO11
Molecular Weight486.48 g/mol
Exact Mass486.19
IUPAC Name[(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])C(=O)Nc1ccccc1
InChIInChI=1S/C22H27NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h6-10,18-21H,11H2,1-5H3,(H,23,29)/t18-,19-,20+,21-/m1/s1/i1D,2D,3D,4D,5D
InChIKeyUOVCYSVLSRDMIY-XGTSMNQSSA-N
XLogP0.92
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate?
The IUPAC name of [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate (CID 140974184) is [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate is [2H]CC(=O)OC[C@@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])C(=O)Nc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate?
The InChIKey is UOVCYSVLSRDMIY-XGTSMNQSSA-N. The full InChI is InChI=1S/C22H27NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h6-10,18-21H,11H2,1-5H3,(H,23,29)/t18-,19-,20+,21-/m1/s1/i1D,2D,3D,4D,5D.
What are the key properties of [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate?
[(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate has a molecular weight of 486.48 g/mol, XLogP of 0.92, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate is sourced from PubChem (CID 140974184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).