1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide

C65H105F4N5O24 — CID 163814829

About 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide

1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide (PubChem CID 163814829) has the molecular formula C65H105F4N5O24 and a molecular weight of 1416.56 g/mol. Its IUPAC name is 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide
• PubChem CID: 163814829
• Molecular Formula: C65H105F4N5O24
• Molecular Weight: 1416.56 g/mol
• Exact Mass: 1415.71
• IUPAC Name: 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide
• SMILES: CCC1(C)CN(C(=O)CCCCCCCCC(=O)NCC(=O)Cc2cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3CC(=O)C(C)(F)F)cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C(C)(F)F)c2)CC1(C)CO
• InChI: InChI=1S/C65H105F4N5O24/c1-6-62(2)39-74(40-63(62,3)41-77)51(81)14-12-10-8-7-9-11-13-50(80)72-36-45(78)33-42-31-43(57(86)70-15-17-89-19-21-91-23-25-93-27-29-95-59-46(35-49(79)64(4,66)67)53(82)54(83)47(37-75)97-59)34-44(32-42)58(87)71-16-18-90-20-22-92-24-26-94-28-30-96-60-52(73-61(88)65(5,68)69)56(85)55(84)48(38-76)98-60/h31-32,34,46-48,52-56,59-60,75-77,82-85H,6-30,33,35-41H2,1-5H3,(H,70,86)(H,71,87)(H,72,80)(H,73,88)/t46?,47-,48-,52-,53-,54+,55+,56-,59?,60?,62?,63?/m1/s1
• InChIKey: DYQHPALYMGZNTF-ISBCGGSZSA-N
• XLogP: 0.13
• TPSA: 404.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 50
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.56
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide (CID 163814829) is 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide is CCC1(C)CN(C(=O)CCCCCCCCC(=O)NCC(=O)Cc2cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3CC(=O)C(C)(F)F)cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C(C)(F)F)c2)CC1(C)CO.

What is the InChIKey of 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide?

The InChIKey is DYQHPALYMGZNTF-ISBCGGSZSA-N. The full InChI is InChI=1S/C65H105F4N5O24/c1-6-62(2)39-74(40-63(62,3)41-77)51(81)14-12-10-8-7-9-11-13-50(80)72-36-45(78)33-42-31-43(57(86)70-15-17-89-19-21-91-23-25-93-27-29-95-59-46(35-49(79)64(4,66)67)53(82)54(83)47(37-75)97-59)34-44(32-42)58(87)71-16-18-90-20-22-92-24-26-94-28-30-96-60-52(73-61(88)65(5,68)69)56(85)55(84)48(38-76)98-60/h31-32,34,46-48,52-56,59-60,75-77,82-85H,6-30,33,35-41H2,1-5H3,(H,70,86)(H,71,87)(H,72,80)(H,73,88)/t46?,47-,48-,52-,53-,54+,55+,56-,59?,60?,62?,63?/m1/s1.

What are the key properties of 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide?

1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide has a molecular weight of 1416.56 g/mol, XLogP of 0.13, 50 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(3,3-difluoro-2-oxobutyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-3-N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-(2,2-difluoropropanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[3-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]-2-oxopropyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 163814829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).