[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate

C50H92N4O12 — CID 14831708

About [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate

[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate (PubChem CID 14831708) has the molecular formula C50H92N4O12 and a molecular weight of 941.30 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate
• PubChem CID: 14831708
• Molecular Formula: C50H92N4O12
• Molecular Weight: 941.30 g/mol
• Exact Mass: 940.67
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate
• SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OC)C(N)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C50H92N4O12/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39(32-30-28-26-24-22-20-18-16-14-12-10-8-2)49(62)66-50-43(53-38(5)56)45(44(58)41(35-55)65-50)64-37(4)48(61)52-36(3)47(60)54-40(46(51)59)33-34-42(57)63-6/h36-37,39-41,43-45,50,55,58H,7-35H2,1-6H3,(H2,51,59)(H,52,61)(H,53,56)(H,54,60)/t36-,37+,40+,41+,43+,44+,45+,50+/m0/s1
• InChIKey: QAZIZAMJAADJDR-SBURFBHZSA-N
• XLogP: 7.11
• TPSA: 241.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.30
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate (CID 14831708) is [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OC)C(N)=O)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate?

The InChIKey is QAZIZAMJAADJDR-SBURFBHZSA-N. The full InChI is InChI=1S/C50H92N4O12/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39(32-30-28-26-24-22-20-18-16-14-12-10-8-2)49(62)66-50-43(53-38(5)56)45(44(58)41(35-55)65-50)64-37(4)48(61)52-36(3)47(60)54-40(46(51)59)33-34-42(57)63-6/h36-37,39-41,43-45,50,55,58H,7-35H2,1-6H3,(H2,51,59)(H,52,61)(H,53,56)(H,54,60)/t36-,37+,40+,41+,43+,44+,45+,50+/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate?

[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate has a molecular weight of 941.30 g/mol, XLogP of 7.11, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-methoxy-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 2-tetradecylhexadecanoate is sourced from PubChem (CID 14831708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).