benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate

C45H78N4O9 — CID 54502744

About benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate

benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 54502744) has the molecular formula C45H78N4O9 and a molecular weight of 819.14 g/mol. Its IUPAC name is benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 54502744
• Molecular Formula: C45H78N4O9
• Molecular Weight: 819.14 g/mol
• Exact Mass: 818.58
• IUPAC Name: benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate
• SMILES: CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)CN(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C45H78N4O9/c1-4-6-8-10-12-14-15-16-18-20-22-27-31-49(40(53)30-26-21-19-17-13-11-9-7-5-2)44-41(43(55)42(54)37(34-50)58-44)47-38(51)32-46-39(52)33-48(3)45(56)57-35-36-28-24-23-25-29-36/h23-25,28-29,37,41-44,50,54-55H,4-22,26-27,30-35H2,1-3H3,(H,46,52)(H,47,51)/t37-,41-,42-,43-,44-/m1/s1
• InChIKey: YDPADPNWVLFNMX-HIEKFHEISA-N
• XLogP: 6.75
• TPSA: 177.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.14
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate (CID 54502744) is benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate is CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)CN(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is YDPADPNWVLFNMX-HIEKFHEISA-N. The full InChI is InChI=1S/C45H78N4O9/c1-4-6-8-10-12-14-15-16-18-20-22-27-31-49(40(53)30-26-21-19-17-13-11-9-7-5-2)44-41(43(55)42(54)37(34-50)58-44)47-38(51)32-46-39(52)33-48(3)45(56)57-35-36-28-24-23-25-29-36/h23-25,28-29,37,41-44,50,54-55H,4-22,26-27,30-35H2,1-3H3,(H,46,52)(H,47,51)/t37-,41-,42-,43-,44-/m1/s1.

What are the key properties of benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate?

benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 819.14 g/mol, XLogP of 6.75, 32 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 54502744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).