[(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate

C51H87NO9S — CID 140870386

About [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate

[(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate (PubChem CID 140870386) has the molecular formula C51H87NO9S and a molecular weight of 890.32 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate
• PubChem CID: 140870386
• Molecular Formula: C51H87NO9S
• Molecular Weight: 890.32 g/mol
• Exact Mass: 889.61
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1ccccc1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H87NO9S/c1-6-8-10-12-14-16-18-20-22-24-26-28-33-37-47(54)58-39-44(60-48(55)38-34-29-27-25-23-21-19-17-15-13-11-9-7-2)41-62-42-45(52-50(57)61-51(3,4)5)49(56)59-40-46(53)43-35-31-30-32-36-43/h30-32,35-36,44-45H,6-29,33-34,37-42H2,1-5H3,(H,52,57)/t44-,45-/m1/s1
• InChIKey: PSUARSKALXGFQS-GSFSDPDBSA-N
• XLogP: 13.46
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.32
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate (CID 140870386) is [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1ccccc1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate?

The InChIKey is PSUARSKALXGFQS-GSFSDPDBSA-N. The full InChI is InChI=1S/C51H87NO9S/c1-6-8-10-12-14-16-18-20-22-24-26-28-33-37-47(54)58-39-44(60-48(55)38-34-29-27-25-23-21-19-17-15-13-11-9-7-2)41-62-42-45(52-50(57)61-51(3,4)5)49(56)59-40-46(53)43-35-31-30-32-36-43/h30-32,35-36,44-45H,6-29,33-34,37-42H2,1-5H3,(H,52,57)/t44-,45-/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate?

[(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate has a molecular weight of 890.32 g/mol, XLogP of 13.46, 40 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate is sourced from PubChem (CID 140870386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).