ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

C49H60N2O10 — CID 101007162

About ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (PubChem CID 101007162) has the molecular formula C49H60N2O10 and a molecular weight of 837.02 g/mol. Its IUPAC name is ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.

Molecular Properties

• Compound Name: ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
• PubChem CID: 101007162
• Molecular Formula: C49H60N2O10
• Molecular Weight: 837.02 g/mol
• Exact Mass: 836.42
• IUPAC Name: ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
• SMILES: CCOC(=O)[C@@](CCCC(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C49H60N2O10/c1-6-57-46(54)49(30-36-20-11-7-12-21-36,51-47(55)61-48(3,4)5)29-19-28-40(53)43-42(50-35(2)52)45(59-33-39-26-17-10-18-27-39)44(58-32-38-24-15-9-16-25-38)41(60-43)34-56-31-37-22-13-8-14-23-37/h7-18,20-27,41-45H,6,19,28-34H2,1-5H3,(H,50,52)(H,51,55)/t41-,42+,43+,44-,45-,49-/m1/s1
• InChIKey: LKHQGYVNCOOYQG-LMXQMNHBSA-N
• XLogP: 7.45
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.02
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?

The IUPAC name of ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (CID 101007162) is ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.

What is the SMILES notation for ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?

The canonical SMILES for ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is CCOC(=O)[C@@](CCCC(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?

The InChIKey is LKHQGYVNCOOYQG-LMXQMNHBSA-N. The full InChI is InChI=1S/C49H60N2O10/c1-6-57-46(54)49(30-36-20-11-7-12-21-36,51-47(55)61-48(3,4)5)29-19-28-40(53)43-42(50-35(2)52)45(59-33-39-26-17-10-18-27-39)44(58-32-38-24-15-9-16-25-38)41(60-43)34-56-31-37-22-13-8-14-23-37/h7-18,20-27,41-45H,6,19,28-34H2,1-5H3,(H,50,52)(H,51,55)/t41-,42+,43+,44-,45-,49-/m1/s1.

What are the key properties of ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?

ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate has a molecular weight of 837.02 g/mol, XLogP of 7.45, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is sourced from PubChem (CID 101007162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).