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

C42H72N4O9 — CID 21309353

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

benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 21309353) has the molecular formula C42H72N4O9 and a molecular weight of 777.06 g/mol. Its IUPAC name is benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 21309353
• Molecular Formula: C42H72N4O9
• Molecular Weight: 777.06 g/mol
• Exact Mass: 776.53
• IUPAC Name: benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C42H72N4O9/c1-3-5-7-9-11-13-15-17-19-24-28-46(37(50)27-23-18-16-14-12-10-8-6-4-2)41-38(40(52)39(51)34(31-47)55-41)45-36(49)30-43-35(48)29-44-42(53)54-32-33-25-21-20-22-26-33/h20-22,25-26,34,38-41,47,51-52H,3-19,23-24,27-32H2,1-2H3,(H,43,48)(H,44,53)(H,45,49)/t34-,38-,39-,40-,41-/m1/s1
• InChIKey: GYMQJUKUCJOMDE-RUHZRMRBSA-N
• XLogP: 5.62
• TPSA: 186.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.06
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
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(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 21309353) is benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

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

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

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

The InChIKey is GYMQJUKUCJOMDE-RUHZRMRBSA-N. The full InChI is InChI=1S/C42H72N4O9/c1-3-5-7-9-11-13-15-17-19-24-28-46(37(50)27-23-18-16-14-12-10-8-6-4-2)41-38(40(52)39(51)34(31-47)55-41)45-36(49)30-43-35(48)29-44-42(53)54-32-33-25-21-20-22-26-33/h20-22,25-26,34,38-41,47,51-52H,3-19,23-24,27-32H2,1-2H3,(H,43,48)(H,44,53)(H,45,49)/t34-,38-,39-,40-,41-/m1/s1.

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

benzyl N-[2-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 777.06 g/mol, XLogP of 5.62, 30 rotatable bonds, 6 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(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 21309353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).