[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate

C45H72N6O17 — CID 89131523

About [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate

[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate (PubChem CID 89131523) has the molecular formula C45H72N6O17 and a molecular weight of 969.10 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate
• PubChem CID: 89131523
• Molecular Formula: C45H72N6O17
• Molecular Weight: 969.10 g/mol
• Exact Mass: 968.50
• IUPAC Name: [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate
• SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=CC[C@@H]2OC(=O)CCOCCOCCOCCOCCN)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C45H72N6O17/c1-4-5-6-7-8-9-10-14-34(53)66-39-36(59-3)37(67-43(39)51-20-17-33(52)50-45(51)58)38(40(47)55)68-44-32(16-15-31(65-44)42(57)49-30-13-11-12-29(2)48-41(30)56)64-35(54)18-21-60-23-25-62-27-28-63-26-24-61-22-19-46/h15,17,20,29-30,32,36-39,43-44H,4-14,16,18-19,21-28,46H2,1-3H3,(H2,47,55)(H,48,56)(H,49,57)(H,50,52,58)/t29-,30+,32+,36-,37+,38-,39-,43-,44-/m1/s1
• InChIKey: DYFGSQSVIWYYSG-IVIBAQBTSA-N
• XLogP: 0.50
• TPSA: 308.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.10
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate?

The IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate (CID 89131523) is [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate?

The canonical SMILES for [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate is CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=CC[C@@H]2OC(=O)CCOCCOCCOCCOCCN)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate?

The InChIKey is DYFGSQSVIWYYSG-IVIBAQBTSA-N. The full InChI is InChI=1S/C45H72N6O17/c1-4-5-6-7-8-9-10-14-34(53)66-39-36(59-3)37(67-43(39)51-20-17-33(52)50-45(51)58)38(40(47)55)68-44-32(16-15-31(65-44)42(57)49-30-13-11-12-29(2)48-41(30)56)64-35(54)18-21-60-23-25-62-27-28-63-26-24-61-22-19-46/h15,17,20,29-30,32,36-39,43-44H,4-14,16,18-19,21-28,46H2,1-3H3,(H2,47,55)(H,48,56)(H,49,57)(H,50,52,58)/t29-,30+,32+,36-,37+,38-,39-,43-,44-/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate?

[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate has a molecular weight of 969.10 g/mol, XLogP of 0.50, 32 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S)-3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoyloxy]-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate is sourced from PubChem (CID 89131523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).