methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate

C47H51NO7 — CID 102423413

About methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate

methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate (PubChem CID 102423413) has the molecular formula C47H51NO7 and a molecular weight of 741.93 g/mol. Its IUPAC name is methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
• PubChem CID: 102423413
• Molecular Formula: C47H51NO7
• Molecular Weight: 741.93 g/mol
• Exact Mass: 741.37
• IUPAC Name: methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
• SMILES: C=CC[C@@]1([C@H](NCc2ccccc2)C(=O)OC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C47H51NO7/c1-3-29-47(44(46(49)50-2)48-30-36-19-9-4-10-20-36)45(54-34-40-27-17-8-18-28-40)43(53-33-39-25-15-7-16-26-39)42(52-32-38-23-13-6-14-24-38)41(55-47)35-51-31-37-21-11-5-12-22-37/h3-28,41-45,48H,1,29-35H2,2H3/t41-,42-,43+,44-,45-,47+/m1/s1
• InChIKey: DHPPJGZPILUHMC-MVYIZBHDSA-N
• XLogP: 8.00
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.93
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?

The IUPAC name of methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate (CID 102423413) is methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate.

What is the SMILES notation for methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?

The canonical SMILES for methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate is C=CC[C@@]1([C@H](NCc2ccccc2)C(=O)OC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?

The InChIKey is DHPPJGZPILUHMC-MVYIZBHDSA-N. The full InChI is InChI=1S/C47H51NO7/c1-3-29-47(44(46(49)50-2)48-30-36-19-9-4-10-20-36)45(54-34-40-27-17-8-18-28-40)43(53-33-39-25-15-7-16-26-39)42(52-32-38-23-13-6-14-24-38)41(55-47)35-51-31-37-21-11-5-12-22-37/h3-28,41-45,48H,1,29-35H2,2H3/t41-,42-,43+,44-,45-,47+/m1/s1.

What are the key properties of methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?

methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate has a molecular weight of 741.93 g/mol, XLogP of 8.00, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate is sourced from PubChem (CID 102423413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).