[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate

C40H46N2O11 — CID 172767237

About [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate (PubChem CID 172767237) has the molecular formula C40H46N2O11 and a molecular weight of 730.81 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 172767237
• Molecular Formula: C40H46N2O11
• Molecular Weight: 730.81 g/mol
• Exact Mass: 730.31
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCC(=O)NCCCCCC=O)O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C40H46N2O11/c1-28(44)42-34-36(53-39(48)31-21-11-6-12-22-31)35(52-38(47)30-19-9-5-10-20-30)32(27-50-37(46)29-17-7-4-8-18-29)51-40(34)49-26-16-13-23-33(45)41-24-14-2-3-15-25-43/h4-12,17-22,25,32,34-36,40H,2-3,13-16,23-24,26-27H2,1H3,(H,41,45)(H,42,44)/t32-,34-,35+,36-,40-/m1/s1
• InChIKey: MMBDMNBGPWIHBT-HKRIWCNVSA-N
• XLogP: 4.59
• TPSA: 172.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.81
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate (CID 172767237) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate is CC(=O)N[C@H]1[C@H](OCCCCC(=O)NCCCCCC=O)O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate?

The InChIKey is MMBDMNBGPWIHBT-HKRIWCNVSA-N. The full InChI is InChI=1S/C40H46N2O11/c1-28(44)42-34-36(53-39(48)31-21-11-6-12-22-31)35(52-38(47)30-19-9-5-10-20-30)32(27-50-37(46)29-17-7-4-8-18-29)51-40(34)49-26-16-13-23-33(45)41-24-14-2-3-15-25-43/h4-12,17-22,25,32,34-36,40H,2-3,13-16,23-24,26-27H2,1H3,(H,41,45)(H,42,44)/t32-,34-,35+,36-,40-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate?

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate has a molecular weight of 730.81 g/mol, XLogP of 4.59, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 172767237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).