[(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

C55H104N3O13P — CID 87421472

About [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

[(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 87421472) has the molecular formula C55H104N3O13P and a molecular weight of 1046.42 g/mol. Its IUPAC name is [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• PubChem CID: 87421472
• Molecular Formula: C55H104N3O13P
• Molecular Weight: 1046.42 g/mol
• Exact Mass: 1045.73
• IUPAC Name: [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](CCOP(=O)(O)O)C(=O)NCCC[C@H](COC(=O)CCCCC=O)NC(=O)C[C@H](O)CCCCCCCCCCC
• InChI: InChI=1S/C55H104N3O13P/c1-4-7-10-13-16-19-22-25-29-36-48(60)44-51(61)57-47(46-69-53(63)38-32-28-33-42-59)35-34-41-56-55(65)50(40-43-70-72(66,67)68)58-52(62)45-49(37-30-26-23-20-17-14-11-8-5-2)71-54(64)39-31-27-24-21-18-15-12-9-6-3/h42,47-50,60H,4-41,43-46H2,1-3H3,(H,56,65)(H,57,61)(H,58,62)(H2,66,67,68)/t47-,48-,49-,50+/m1/s1
• InChIKey: CZRZBJWYKGZADZ-BOEJRQSLSA-N
• XLogP: 11.47
• TPSA: 243.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 53
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1046.42
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (CID 87421472) is [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H](CCOP(=O)(O)O)C(=O)NCCC[C@H](COC(=O)CCCCC=O)NC(=O)C[C@H](O)CCCCCCCCCCC.

What is the InChIKey of [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The InChIKey is CZRZBJWYKGZADZ-BOEJRQSLSA-N. The full InChI is InChI=1S/C55H104N3O13P/c1-4-7-10-13-16-19-22-25-29-36-48(60)44-51(61)57-47(46-69-53(63)38-32-28-33-42-59)35-34-41-56-55(65)50(40-43-70-72(66,67)68)58-52(62)45-49(37-30-26-23-20-17-14-11-8-5-2)71-54(64)39-31-27-24-21-18-15-12-9-6-3/h42,47-50,60H,4-41,43-46H2,1-3H3,(H,56,65)(H,57,61)(H,58,62)(H2,66,67,68)/t47-,48-,49-,50+/m1/s1.

What are the key properties of [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

[(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 1046.42 g/mol, XLogP of 11.47, 53 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 87421472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).