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

C42H74N2O7 — CID 18633897

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

benzyl N-[(2R,3R,4R,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 18633897) has the molecular formula C42H74N2O7 and a molecular weight of 719.06 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4R,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3R,4R,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• PubChem CID: 18633897
• Molecular Formula: C42H74N2O7
• Molecular Weight: 719.06 g/mol
• Exact Mass: 718.55
• IUPAC Name: benzyl N-[(2R,3R,4R,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• SMILES: CCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C42H74N2O7/c1-3-5-7-9-11-13-15-16-17-18-20-22-27-31-37(46)44(32-28-23-21-19-14-12-10-8-6-4-2)41-38(40(48)39(47)36(33-45)51-41)43-42(49)50-34-35-29-25-24-26-30-35/h24-26,29-30,36,38-41,45,47-48H,3-23,27-28,31-34H2,1-2H3,(H,43,49)/t36-,38-,39-,40-,41-/m1/s1
• InChIKey: YHKXVVGVMYTTNJ-WSIPKPPJSA-N
• XLogP: 8.95
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.06
LogP ≤ 5	8.95
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,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The IUPAC name of benzyl N-[(2R,3R,4R,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (CID 18633897) is benzyl N-[(2R,3R,4R,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2R,3R,4R,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is CCCCCCCCCCCCCCCC(=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,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The InChIKey is YHKXVVGVMYTTNJ-WSIPKPPJSA-N. The full InChI is InChI=1S/C42H74N2O7/c1-3-5-7-9-11-13-15-16-17-18-20-22-27-31-37(46)44(32-28-23-21-19-14-12-10-8-6-4-2)41-38(40(48)39(47)36(33-45)51-41)43-42(49)50-34-35-29-25-24-26-30-35/h24-26,29-30,36,38-41,45,47-48H,3-23,27-28,31-34H2,1-2H3,(H,43,49)/t36-,38-,39-,40-,41-/m1/s1.

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

benzyl N-[(2R,3R,4R,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 719.06 g/mol, XLogP of 8.95, 30 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,5S,6R)-2-[dodecyl(hexadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 18633897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).