methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

C41H52N2O9 — CID 101204137

About methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (PubChem CID 101204137) has the molecular formula C41H52N2O9 and a molecular weight of 716.87 g/mol. Its IUPAC name is methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

Molecular Properties

• Compound Name: methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
• PubChem CID: 101204137
• Molecular Formula: C41H52N2O9
• Molecular Weight: 716.87 g/mol
• Exact Mass: 716.37
• IUPAC Name: methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
• SMILES: COC(=O)[C@H](C/C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H52N2O9/c1-29(44)42-36-34(24-16-15-23-33(39(45)47-5)43-40(46)52-41(2,3)4)51-35(28-48-25-30-17-9-6-10-18-30)37(49-26-31-19-11-7-12-20-31)38(36)50-27-32-21-13-8-14-22-32/h6-22,33-38H,23-28H2,1-5H3,(H,42,44)(H,43,46)/b16-15+/t33-,34+,35+,36-,37+,38+/m0/s1
• InChIKey: ZYFBVMLISULDHT-YPMPDRDGSA-N
• XLogP: 6.05
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.87
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (CID 101204137) is methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

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

The canonical SMILES for methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is COC(=O)[C@H](C/C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?

The InChIKey is ZYFBVMLISULDHT-YPMPDRDGSA-N. The full InChI is InChI=1S/C41H52N2O9/c1-29(44)42-36-34(24-16-15-23-33(39(45)47-5)43-40(46)52-41(2,3)4)51-35(28-48-25-30-17-9-6-10-18-30)37(49-26-31-19-11-7-12-20-31)38(36)50-27-32-21-13-8-14-22-32/h6-22,33-38H,23-28H2,1-5H3,(H,42,44)(H,43,46)/b16-15+/t33-,34+,35+,36-,37+,38+/m0/s1.

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

methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate has a molecular weight of 716.87 g/mol, XLogP of 6.05, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is sourced from PubChem (CID 101204137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).