N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide

C64H117FN2O10 — CID 130468157

About N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide

N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide (PubChem CID 130468157) has the molecular formula C64H117FN2O10 and a molecular weight of 1093.64 g/mol. Its IUPAC name is N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide
• PubChem CID: 130468157
• Molecular Formula: C64H117FN2O10
• Molecular Weight: 1093.64 g/mol
• Exact Mass: 1092.87
• IUPAC Name: N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide
• SMILES: CCCCCCCCCCCCCC[C@@H](OCCCC)[C@@H](OCCCC)[C@H](CO[C@H]1OC(COCCCC)[C@H](OCCCC)[C@H](OCCCC)C1OCCCC)NC(=O)CCCCCCCCNC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C64H117FN2O10/c1-8-15-22-23-24-25-26-27-28-29-32-35-38-56(71-46-17-10-3)59(72-47-18-11-4)55(67-58(68)39-36-33-30-31-34-37-44-66-63(69)53-40-42-54(65)43-41-53)51-76-64-62(75-50-21-14-7)61(74-49-20-13-6)60(73-48-19-12-5)57(77-64)52-70-45-16-9-2/h40-43,55-57,59-62,64H,8-39,44-52H2,1-7H3,(H,66,69)(H,67,68)/t55-,56+,57?,59-,60-,61-,62?,64-/m0/s1
• InChIKey: VFVYISDFEMGYPV-KOKYPBPCSA-N
• XLogP: 15.35
• TPSA: 132.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 54
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.64
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide?

The IUPAC name of N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide (CID 130468157) is N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide.

What is the SMILES notation for N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide?

The canonical SMILES for N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide is CCCCCCCCCCCCCC[C@@H](OCCCC)[C@@H](OCCCC)[C@H](CO[C@H]1OC(COCCCC)[C@H](OCCCC)[C@H](OCCCC)C1OCCCC)NC(=O)CCCCCCCCNC(=O)c1ccc(F)cc1.

What is the InChIKey of N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide?

The InChIKey is VFVYISDFEMGYPV-KOKYPBPCSA-N. The full InChI is InChI=1S/C64H117FN2O10/c1-8-15-22-23-24-25-26-27-28-29-32-35-38-56(71-46-17-10-3)59(72-47-18-11-4)55(67-58(68)39-36-33-30-31-34-37-44-66-63(69)53-40-42-54(65)43-41-53)51-76-64-62(75-50-21-14-7)61(74-49-20-13-6)60(73-48-19-12-5)57(77-64)52-70-45-16-9-2/h40-43,55-57,59-62,64H,8-39,44-52H2,1-7H3,(H,66,69)(H,67,68)/t55-,56+,57?,59-,60-,61-,62?,64-/m0/s1.

What are the key properties of N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide?

N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide has a molecular weight of 1093.64 g/mol, XLogP of 15.35, 54 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]-4-fluorobenzamide is sourced from PubChem (CID 130468157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).