benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate

C34H40N4O7S — CID 162407514

About benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate

benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate (PubChem CID 162407514) has the molecular formula C34H40N4O7S and a molecular weight of 648.78 g/mol. Its IUPAC name is benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate
• PubChem CID: 162407514
• Molecular Formula: C34H40N4O7S
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.26
• IUPAC Name: benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate
• SMILES: [N-]=[N+]=N[C@H]1[C@@H](OCCCSCCCNC(=O)OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C34H40N4O7S/c35-38-37-29-31(41-22-25-12-4-1-5-13-25)30-28(24-42-32(45-30)27-16-8-3-9-17-27)44-33(29)40-19-11-21-46-20-10-18-36-34(39)43-23-26-14-6-2-7-15-26/h1-9,12-17,28-33H,10-11,18-24H2,(H,36,39)/t28-,29-,30-,31-,32-,33+/m1/s1
• InChIKey: JLNKTHJCGXLBCG-CPTJLBBFSA-N
• XLogP: 6.55
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	6.55
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': '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 benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate?

The IUPAC name of benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate (CID 162407514) is benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate is [N-]=[N+]=N[C@H]1[C@@H](OCCCSCCCNC(=O)OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate?

The InChIKey is JLNKTHJCGXLBCG-CPTJLBBFSA-N. The full InChI is InChI=1S/C34H40N4O7S/c35-38-37-29-31(41-22-25-12-4-1-5-13-25)30-28(24-42-32(45-30)27-16-8-3-9-17-27)44-33(29)40-19-11-21-46-20-10-18-36-34(39)43-23-26-14-6-2-7-15-26/h1-9,12-17,28-33H,10-11,18-24H2,(H,36,39)/t28-,29-,30-,31-,32-,33+/m1/s1.

What are the key properties of benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate?

benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate has a molecular weight of 648.78 g/mol, XLogP of 6.55, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate is sourced from PubChem (CID 162407514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).