benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate

C36H46N2O6 — CID 161101458

About benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate

benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate (PubChem CID 161101458) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate
• PubChem CID: 161101458
• Molecular Formula: C36H46N2O6
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.34
• IUPAC Name: benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate
• SMILES: CC(=O)NC1[C@H](OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(C)[C@@H](OCc2ccccc2)[C@@H]1C
• InChI: InChI=1S/C36H46N2O6/c1-27-33(37-29(3)39)35(44-28(2)34(27)42-25-31-18-10-5-11-19-31)41-23-15-7-14-22-38(24-30-16-8-4-9-17-30)36(40)43-26-32-20-12-6-13-21-32/h4-6,8-13,16-21,27-28,33-35H,7,14-15,22-26H2,1-3H3,(H,37,39)/t27-,28?,33?,34+,35-/m1/s1
• InChIKey: NTFZKSYFAZNHNV-KFFFKPHYSA-N
• XLogP: 6.48
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate?

The IUPAC name of benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate (CID 161101458) is benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate.

What is the SMILES notation for benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate?

The canonical SMILES for benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate is CC(=O)NC1[C@H](OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(C)[C@@H](OCc2ccccc2)[C@@H]1C.

What is the InChIKey of benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate?

The InChIKey is NTFZKSYFAZNHNV-KFFFKPHYSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-27-33(37-29(3)39)35(44-28(2)34(27)42-25-31-18-10-5-11-19-31)41-23-15-7-14-22-38(24-30-16-8-4-9-17-30)36(40)43-26-32-20-12-6-13-21-32/h4-6,8-13,16-21,27-28,33-35H,7,14-15,22-26H2,1-3H3,(H,37,39)/t27-,28?,33?,34+,35-/m1/s1.

What are the key properties of benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate?

benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate has a molecular weight of 602.77 g/mol, XLogP of 6.48, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[(2R,4R,5S)-3-acetamido-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxypentyl]-N-benzylcarbamate is sourced from PubChem (CID 161101458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).