N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide

C35H68N4O7 — CID 70294801

About N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide

N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide (PubChem CID 70294801) has the molecular formula C35H68N4O7 and a molecular weight of 656.95 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide
• PubChem CID: 70294801
• Molecular Formula: C35H68N4O7
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.51
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide
• SMILES: CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](C)N
• InChI: InChI=1S/C35H68N4O7/c1-4-6-8-10-12-14-16-18-20-22-24-39(30(42)23-21-19-17-15-13-11-9-7-5-2)35-31(33(44)32(43)28(26-40)46-35)38-29(41)25-37-34(45)27(3)36/h27-28,31-33,35,40,43-44H,4-26,36H2,1-3H3,(H,37,45)(H,38,41)/t27-,28+,31+,32+,33+,35+/m0/s1
• InChIKey: RTZBEWYIQFCWLU-BGGBJPJBSA-N
• XLogP: 4.04
• TPSA: 174.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide (CID 70294801) is N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide?

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

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide?

The InChIKey is RTZBEWYIQFCWLU-BGGBJPJBSA-N. The full InChI is InChI=1S/C35H68N4O7/c1-4-6-8-10-12-14-16-18-20-22-24-39(30(42)23-21-19-17-15-13-11-9-7-5-2)35-31(33(44)32(43)28(26-40)46-35)38-29(41)25-37-34(45)27(3)36/h27-28,31-33,35,40,43-44H,4-26,36H2,1-3H3,(H,37,45)(H,38,41)/t27-,28+,31+,32+,33+,35+/m0/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide?

N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide has a molecular weight of 656.95 g/mol, XLogP of 4.04, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide is sourced from PubChem (CID 70294801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).