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

C50H87N3O16 — CID 10724654

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

(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid (PubChem CID 10724654) has the molecular formula C50H87N3O16 and a molecular weight of 986.25 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
• PubChem CID: 10724654
• Molecular Formula: C50H87N3O16
• Molecular Weight: 986.25 g/mol
• Exact Mass: 985.61
• IUPAC Name: (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C50H87N3O16/c1-9-11-13-15-17-19-20-22-24-26-28-30-43(59)67-38(29-27-25-23-21-18-16-14-12-10-2)31-41(57)53-44-46(66-37(5)56)45(65-36(4)55)40(34-63-35(3)54)68-48(44)64-33-39(47(60)61)52-42(58)32-51-49(62)69-50(6,7)8/h38-40,44-46,48H,9-34H2,1-8H3,(H,51,62)(H,52,58)(H,53,57)(H,60,61)/t38-,39+,40-,44-,45-,46-,48-/m1/s1
• InChIKey: MTOUYLUAWPOZHD-FDPSTGPJSA-N
• XLogP: 7.66
• TPSA: 257.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.25
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid (CID 10724654) is (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid.

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

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

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

The InChIKey is MTOUYLUAWPOZHD-FDPSTGPJSA-N. The full InChI is InChI=1S/C50H87N3O16/c1-9-11-13-15-17-19-20-22-24-26-28-30-43(59)67-38(29-27-25-23-21-18-16-14-12-10-2)31-41(57)53-44-46(66-37(5)56)45(65-36(4)55)40(34-63-35(3)54)68-48(44)64-33-39(47(60)61)52-42(58)32-51-49(62)69-50(6,7)8/h38-40,44-46,48H,9-34H2,1-8H3,(H,51,62)(H,52,58)(H,53,57)(H,60,61)/t38-,39+,40-,44-,45-,46-,48-/m1/s1.

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

(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid has a molecular weight of 986.25 g/mol, XLogP of 7.66, 37 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10724654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).