N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide

C34H67N3O6 — CID 70293406

About N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide

N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide (PubChem CID 70293406) has the molecular formula C34H67N3O6 and a molecular weight of 613.93 g/mol. Its IUPAC name is N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide.

Molecular Properties

• Compound Name: N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide
• PubChem CID: 70293406
• Molecular Formula: C34H67N3O6
• Molecular Weight: 613.93 g/mol
• Exact Mass: 613.50
• IUPAC Name: N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide
• SMILES: CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(NC(=O)CN)C[C@@H](O)[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C34H67N3O6/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-37(32(41)24-22-20-18-16-12-10-8-6-4-2)34(36-31(40)27-35)26-29(39)33(42)30(28-38)43-34/h29-30,33,38-39,42H,3-28,35H2,1-2H3,(H,36,40)/t29-,30-,33+,34+/m1/s1
• InChIKey: ZTSNALGAXXWMSE-LQKJHIRSSA-N
• XLogP: 5.67
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.93
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide?

The IUPAC name of N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide (CID 70293406) is N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide.

What is the SMILES notation for N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide?

The canonical SMILES for N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide is CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(NC(=O)CN)C[C@@H](O)[C@H](O)[C@@H](CO)O1.

What is the InChIKey of N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide?

The InChIKey is ZTSNALGAXXWMSE-LQKJHIRSSA-N. The full InChI is InChI=1S/C34H67N3O6/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-37(32(41)24-22-20-18-16-12-10-8-6-4-2)34(36-31(40)27-35)26-29(39)33(42)30(28-38)43-34/h29-30,33,38-39,42H,3-28,35H2,1-2H3,(H,36,40)/t29-,30-,33+,34+/m1/s1.

What are the key properties of N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide?

N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide has a molecular weight of 613.93 g/mol, XLogP of 5.67, 27 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide is sourced from PubChem (CID 70293406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).