2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid

C51H91N7O18 — CID 51064306

About 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid

2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid (PubChem CID 51064306) has the molecular formula C51H91N7O18 and a molecular weight of 1090.32 g/mol. Its IUPAC name is 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
• PubChem CID: 51064306
• Molecular Formula: C51H91N7O18
• Molecular Weight: 1090.32 g/mol
• Exact Mass: 1089.64
• IUPAC Name: 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)O
• InChI: InChI=1S/C51H91N7O18/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-39(64)53-27-22-21-23-35(49(70)71)58-48(69)34(25-26-38(52)63)57-46(67)30(2)54-47(68)31(3)73-45-41(56-33(5)62)50(72)74-37(29-60)44(45)76-51-40(55-32(4)61)43(66)42(65)36(28-59)75-51/h30-31,34-37,40-45,50-51,59-60,65-66,72H,6-29H2,1-5H3,(H2,52,63)(H,53,64)(H,54,68)(H,55,61)(H,56,62)(H,57,67)(H,58,69)(H,70,71)
• InChIKey: HITRNDBEAQINIH-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 393.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.32
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid?

The IUPAC name of 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid (CID 51064306) is 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid.

What is the SMILES notation for 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid?

The canonical SMILES for 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid is CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)O.

What is the InChIKey of 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid?

The InChIKey is HITRNDBEAQINIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H91N7O18/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-39(64)53-27-22-21-23-35(49(70)71)58-48(69)34(25-26-38(52)63)57-46(67)30(2)54-47(68)31(3)73-45-41(56-33(5)62)50(72)74-37(29-60)44(45)76-51-40(55-32(4)61)43(66)42(65)36(28-59)75-51/h30-31,34-37,40-45,50-51,59-60,65-66,72H,6-29H2,1-5H3,(H2,52,63)(H,53,64)(H,54,68)(H,55,61)(H,56,62)(H,57,67)(H,58,69)(H,70,71).

What are the key properties of 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid?

2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid has a molecular weight of 1090.32 g/mol, XLogP of -0.32, 39 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid is sourced from PubChem (CID 51064306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).