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

C40H70N2O7 — CID 18633886

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

benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 18633886) has the molecular formula C40H70N2O7 and a molecular weight of 691.01 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• PubChem CID: 18633886
• Molecular Formula: C40H70N2O7
• Molecular Weight: 691.01 g/mol
• Exact Mass: 690.52
• IUPAC Name: benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• SMILES: CCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C40H70N2O7/c1-3-5-7-9-11-13-15-16-18-20-25-29-35(44)42(30-26-21-19-17-14-12-10-8-6-4-2)39-36(38(46)37(45)34(31-43)49-39)41-40(47)48-32-33-27-23-22-24-28-33/h22-24,27-28,34,36-39,43,45-46H,3-21,25-26,29-32H2,1-2H3,(H,41,47)/t34-,36-,37+,38-,39-/m1/s1
• InChIKey: UTBUZMPEYWHMRI-MTBRVYQVSA-N
• XLogP: 8.17
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.01
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The IUPAC name of benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (CID 18633886) is benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

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

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

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

The InChIKey is UTBUZMPEYWHMRI-MTBRVYQVSA-N. The full InChI is InChI=1S/C40H70N2O7/c1-3-5-7-9-11-13-15-16-18-20-25-29-35(44)42(30-26-21-19-17-14-12-10-8-6-4-2)39-36(38(46)37(45)34(31-43)49-39)41-40(47)48-32-33-27-23-22-24-28-33/h22-24,27-28,34,36-39,43,45-46H,3-21,25-26,29-32H2,1-2H3,(H,41,47)/t34-,36-,37+,38-,39-/m1/s1.

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

benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 691.01 g/mol, XLogP of 8.17, 28 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3R,4R,5R,6R)-2-[dodecyl(tetradecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 18633886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).