(2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid

C60H107N3O15 — CID 10724903

About (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid

(2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid (PubChem CID 10724903) has the molecular formula C60H107N3O15 and a molecular weight of 1110.52 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid
• PubChem CID: 10724903
• Molecular Formula: C60H107N3O15
• Molecular Weight: 1110.52 g/mol
• Exact Mass: 1109.77
• IUPAC Name: (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)N[C@H](C)C(=O)O
• InChI: InChI=1S/C60H107N3O15/c1-8-11-14-17-20-23-25-28-31-34-37-40-52(67)62-50(58(70)61-45(4)59(71)72)43-74-60-55(57(76-48(7)66)56(75-47(6)65)51(78-60)44-73-46(5)64)63-53(68)42-49(39-36-33-30-27-22-19-16-13-10-3)77-54(69)41-38-35-32-29-26-24-21-18-15-12-9-2/h45,49-51,55-57,60H,8-44H2,1-7H3,(H,61,70)(H,62,67)(H,63,68)(H,71,72)/t45-,49-,50+,51-,55-,56-,57-,60-/m1/s1
• InChIKey: PCJMNBBBDKKXGH-YQUWVANVSA-N
• XLogP: 11.34
• TPSA: 248.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 49
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.52
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid (CID 10724903) is (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid is CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)N[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid?

The InChIKey is PCJMNBBBDKKXGH-YQUWVANVSA-N. The full InChI is InChI=1S/C60H107N3O15/c1-8-11-14-17-20-23-25-28-31-34-37-40-52(67)62-50(58(70)61-45(4)59(71)72)43-74-60-55(57(76-48(7)66)56(75-47(6)65)51(78-60)44-73-46(5)64)63-53(68)42-49(39-36-33-30-27-22-19-16-13-10-3)77-54(69)41-38-35-32-29-26-24-21-18-15-12-9-2/h45,49-51,55-57,60H,8-44H2,1-7H3,(H,61,70)(H,62,67)(H,63,68)(H,71,72)/t45-,49-,50+,51-,55-,56-,57-,60-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid has a molecular weight of 1110.52 g/mol, XLogP of 11.34, 49 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 10724903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).