6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid

C50H95N3O9 — CID 54490050

About 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid

6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 54490050) has the molecular formula C50H95N3O9 and a molecular weight of 882.32 g/mol. Its IUPAC name is 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid
• PubChem CID: 54490050
• Molecular Formula: C50H95N3O9
• Molecular Weight: 882.32 g/mol
• Exact Mass: 881.71
• IUPAC Name: 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)CCCCC(=O)O
• InChI: InChI=1S/C50H95N3O9/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-35-44(56)53(37-33-29-27-25-23-18-16-14-12-10-8-6-2)50-46(48(60)47(59)42(39-54)62-50)52-49(61)41(38-40(3)4)51-43(55)34-31-32-36-45(57)58/h40-42,46-48,50,54,59-60H,5-39H2,1-4H3,(H,51,55)(H,52,61)(H,57,58)/t41-,42+,46+,47+,48+,50+/m0/s1
• InChIKey: XVBFWRPKGLYQHL-CIMPFTSSSA-N
• XLogP: 9.88
• TPSA: 185.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.32
LogP ≤ 5	9.88
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 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid (CID 54490050) is 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid is CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)CCCCC(=O)O.

What is the InChIKey of 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid?

The InChIKey is XVBFWRPKGLYQHL-CIMPFTSSSA-N. The full InChI is InChI=1S/C50H95N3O9/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-35-44(56)53(37-33-29-27-25-23-18-16-14-12-10-8-6-2)50-46(48(60)47(59)42(39-54)62-50)52-49(61)41(38-40(3)4)51-43(55)34-31-32-36-45(57)58/h40-42,46-48,50,54,59-60H,5-39H2,1-4H3,(H,51,55)(H,52,61)(H,57,58)/t41-,42+,46+,47+,48+,50+/m0/s1.

What are the key properties of 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid?

6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 882.32 g/mol, XLogP of 9.88, 41 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 54490050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).