methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C37H46N4O8 — CID 71762165

About methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 71762165) has the molecular formula C37H46N4O8 and a molecular weight of 674.80 g/mol. Its IUPAC name is methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 71762165
• Molecular Formula: C37H46N4O8
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.33
• IUPAC Name: methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COC(=O)[C@H](CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H46N4O8/c1-37(2,3)49-36(43)39-29(35(42)44-4)20-21-30-32(40-41-38)34(47-24-28-18-12-7-13-19-28)33(46-23-27-16-10-6-11-17-27)31(48-30)25-45-22-26-14-8-5-9-15-26/h5-19,29-34H,20-25H2,1-4H3,(H,39,43)/t29-,30-,31+,32-,33+,34+/m0/s1
• InChIKey: OHWHCCHBPBBMAQ-BAKHARCTSA-N
• XLogP: 6.67
• TPSA: 150.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 71762165) is methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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

The canonical SMILES for methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])NC(=O)OC(C)(C)C.

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

The InChIKey is OHWHCCHBPBBMAQ-BAKHARCTSA-N. The full InChI is InChI=1S/C37H46N4O8/c1-37(2,3)49-36(43)39-29(35(42)44-4)20-21-30-32(40-41-38)34(47-24-28-18-12-7-13-19-28)33(46-23-27-16-10-6-11-17-27)31(48-30)25-45-22-26-14-8-5-9-15-26/h5-19,29-34H,20-25H2,1-4H3,(H,39,43)/t29-,30-,31+,32-,33+,34+/m0/s1.

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

methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 674.80 g/mol, XLogP of 6.67, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 71762165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).