[2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate

C45H52N2O8 — CID 101354513

About [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate

[2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate (PubChem CID 101354513) has the molecular formula C45H52N2O8 and a molecular weight of 748.92 g/mol. Its IUPAC name is [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate.

Molecular Properties

• Compound Name: [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate
• PubChem CID: 101354513
• Molecular Formula: C45H52N2O8
• Molecular Weight: 748.92 g/mol
• Exact Mass: 748.37
• IUPAC Name: [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate
• SMILES: CC(=O)ON1C(C)(C)C=C(C(=O)N[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)C1(C)C
• InChI: InChI=1S/C45H52N2O8/c1-32(48)55-47-44(2,3)26-37(45(47,4)5)42(49)46-43-41(53-30-36-24-16-9-17-25-36)40(52-29-35-22-14-8-15-23-35)39(51-28-34-20-12-7-13-21-34)38(54-43)31-50-27-33-18-10-6-11-19-33/h6-26,38-41,43H,27-31H2,1-5H3,(H,46,49)/t38-,39-,40+,41-,43+/m1/s1
• InChIKey: WAKWXBWIQPPYQV-ABYWANGZSA-N
• XLogP: 7.08
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.92
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate?

The IUPAC name of [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate (CID 101354513) is [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate.

What is the SMILES notation for [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate?

The canonical SMILES for [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate is CC(=O)ON1C(C)(C)C=C(C(=O)N[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)C1(C)C.

What is the InChIKey of [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate?

The InChIKey is WAKWXBWIQPPYQV-ABYWANGZSA-N. The full InChI is InChI=1S/C45H52N2O8/c1-32(48)55-47-44(2,3)26-37(45(47,4)5)42(49)46-43-41(53-30-36-24-16-9-17-25-36)40(52-29-35-22-14-8-15-23-35)39(51-28-34-20-12-7-13-21-34)38(54-43)31-50-27-33-18-10-6-11-19-33/h6-26,38-41,43H,27-31H2,1-5H3,(H,46,49)/t38-,39-,40+,41-,43+/m1/s1.

What are the key properties of [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate?

[2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate has a molecular weight of 748.92 g/mol, XLogP of 7.08, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate is sourced from PubChem (CID 101354513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).