[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate

C34H40N4O8 — CID 121355222

About [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate

[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate (PubChem CID 121355222) has the molecular formula C34H40N4O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 121355222
• Molecular Formula: C34H40N4O8
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.28
• IUPAC Name: [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate
• SMILES: [N-]=[N+]=NC1[C@H](OCCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(COC(=O)c2ccccc2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H40N4O8/c35-37-36-29-31(40)30(39)28(24-44-32(41)27-18-10-5-11-19-27)46-33(29)43-21-13-2-1-12-20-38(22-25-14-6-3-7-15-25)34(42)45-23-26-16-8-4-9-17-26/h3-11,14-19,28-31,33,39-40H,1-2,12-13,20-24H2/t28?,29?,30-,31+,33+/m0/s1
• InChIKey: ZNRNFOMSJPMCPX-BADOJAJWSA-N
• XLogP: 5.39
• TPSA: 163.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate (CID 121355222) is [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate is [N-]=[N+]=NC1[C@H](OCCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(COC(=O)c2ccccc2)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate?

The InChIKey is ZNRNFOMSJPMCPX-BADOJAJWSA-N. The full InChI is InChI=1S/C34H40N4O8/c35-37-36-29-31(40)30(39)28(24-44-32(41)27-18-10-5-11-19-27)46-33(29)43-21-13-2-1-12-20-38(22-25-14-6-3-7-15-25)34(42)45-23-26-16-8-4-9-17-26/h3-11,14-19,28-31,33,39-40H,1-2,12-13,20-24H2/t28?,29?,30-,31+,33+/m0/s1.

What are the key properties of [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate?

[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 632.71 g/mol, XLogP of 5.39, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 121355222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).