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

C38H73N5O8 — CID 67684513

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

N-[(2R,4R,5S,6R)-2-[(2-aminoacetyl)-[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide (PubChem CID 67684513) has the molecular formula C38H73N5O8 and a molecular weight of 728.03 g/mol. Its IUPAC name is N-[(2R,4R,5S,6R)-2-[(2-aminoacetyl)-[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide.

Molecular Properties

• Compound Name: N-[(2R,4R,5S,6R)-2-[(2-aminoacetyl)-[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide
• PubChem CID: 67684513
• Molecular Formula: C38H73N5O8
• Molecular Weight: 728.03 g/mol
• Exact Mass: 727.55
• IUPAC Name: N-[(2R,4R,5S,6R)-2-[(2-aminoacetyl)-[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide
• SMILES: CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(N(C(=O)CN)C(=O)CNC(=O)CN)C[C@@H](O)[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C38H73N5O8/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-42(34(47)24-22-20-18-16-12-10-8-6-4-2)38(26-31(45)37(50)32(30-44)51-38)43(35(48)28-40)36(49)29-41-33(46)27-39/h31-32,37,44-45,50H,3-30,39-40H2,1-2H3,(H,41,46)/t31-,32-,37+,38-/m1/s1
• InChIKey: QOGPQNITYQWWJR-AWKIGDHKSA-N
• XLogP: 3.98
• TPSA: 208.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.03
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[(2R,4R,5S,6R)-2-[(2-aminoacetyl)-[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide (CID 67684513) is N-[(2R,4R,5S,6R)-2-[(2-aminoacetyl)-[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide.

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

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

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

The InChIKey is QOGPQNITYQWWJR-AWKIGDHKSA-N. The full InChI is InChI=1S/C38H73N5O8/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-42(34(47)24-22-20-18-16-12-10-8-6-4-2)38(26-31(45)37(50)32(30-44)51-38)43(35(48)28-40)36(49)29-41-33(46)27-39/h31-32,37,44-45,50H,3-30,39-40H2,1-2H3,(H,41,46)/t31-,32-,37+,38-/m1/s1.

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

N-[(2R,4R,5S,6R)-2-[(2-aminoacetyl)-[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide has a molecular weight of 728.03 g/mol, XLogP of 3.98, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5S,6R)-2-[(2-aminoacetyl)-[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyldodecanamide is sourced from PubChem (CID 67684513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).