benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate

C75H122N4O16 — CID 163449926

About benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate

benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate (PubChem CID 163449926) has the molecular formula C75H122N4O16 and a molecular weight of 1335.81 g/mol. Its IUPAC name is benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate.

Molecular Properties

• Compound Name: benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate
• PubChem CID: 163449926
• Molecular Formula: C75H122N4O16
• Molecular Weight: 1335.81 g/mol
• Exact Mass: 1334.89
• IUPAC Name: benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate
• SMILES: CC[C@H]1OC(OCCOCCOCCCC(=O)c2cc(NC(=O)CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)OCc3ccccc3)cc(C(=O)NCCOCCOCCOC3O[C@H](CC)[C@H](C)[C@H](C)[C@H]3NC(C)=O)c2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C75H122N4O16/c1-9-67-55(3)57(5)71(77-59(7)80)74(94-67)91-49-47-89-45-43-87-41-32-37-66(83)62-51-63(73(86)76-40-42-88-44-46-90-48-50-92-75-72(78-60(8)81)58(6)56(4)68(10-2)95-75)53-64(52-62)79-69(84)38-30-23-19-16-15-18-22-29-36-65(82)35-28-21-17-13-11-12-14-20-24-31-39-70(85)93-54-61-33-26-25-27-34-61/h25-27,33-34,51-53,55-58,67-68,71-72,74-75H,9-24,28-32,35-50,54H2,1-8H3,(H,76,86)(H,77,80)(H,78,81)(H,79,84)/t55-,56-,57+,58+,67-,68-,71-,72-,74?,75?/m1/s1
• InChIKey: LENBEJMDHGTHCE-IBWPHOCYSA-N
• XLogP: 13.14
• TPSA: 250.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 54
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.81
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate?

The IUPAC name of benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate (CID 163449926) is benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate.

What is the SMILES notation for benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate?

The canonical SMILES for benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate is CC[C@H]1OC(OCCOCCOCCCC(=O)c2cc(NC(=O)CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)OCc3ccccc3)cc(C(=O)NCCOCCOCCOC3O[C@H](CC)[C@H](C)[C@H](C)[C@H]3NC(C)=O)c2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.

What is the InChIKey of benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate?

The InChIKey is LENBEJMDHGTHCE-IBWPHOCYSA-N. The full InChI is InChI=1S/C75H122N4O16/c1-9-67-55(3)57(5)71(77-59(7)80)74(94-67)91-49-47-89-45-43-87-41-32-37-66(83)62-51-63(73(86)76-40-42-88-44-46-90-48-50-92-75-72(78-60(8)81)58(6)56(4)68(10-2)95-75)53-64(52-62)79-69(84)38-30-23-19-16-15-18-22-29-36-65(82)35-28-21-17-13-11-12-14-20-24-31-39-70(85)93-54-61-33-26-25-27-34-61/h25-27,33-34,51-53,55-58,67-68,71-72,74-75H,9-24,28-32,35-50,54H2,1-8H3,(H,76,86)(H,77,80)(H,78,81)(H,79,84)/t55-,56-,57+,58+,67-,68-,71-,72-,74?,75?/m1/s1.

What are the key properties of benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate?

benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate has a molecular weight of 1335.81 g/mol, XLogP of 13.14, 54 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate is sourced from PubChem (CID 163449926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).