[[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

C52H70F2N11O14P — CID 166760802

About [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166760802) has the molecular formula C52H70F2N11O14P and a molecular weight of 1142.16 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 166760802
• Molecular Formula: C52H70F2N11O14P
• Molecular Weight: 1142.16 g/mol
• Exact Mass: 1141.48
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CN1CC[C@H]2CC[C@@H](C(=O)NC(CCC(N)=O)C(=O)NCCOCCOCCOCCN3CCC(Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
• InChI: InChI=1S/C52H70F2N11O14P/c1-62-17-15-34-6-9-43(65(34)51(73)41(30-62)60-47(69)40-28-31-27-32(5-7-37(31)58-40)52(53,54)80(74,75)76)49(71)59-39(8-11-44(55)66)46(68)56-16-21-77-23-25-79-26-24-78-22-20-63-18-13-33(14-19-63)57-38-4-2-3-35-36(38)29-64(50(35)72)42-10-12-45(67)61-48(42)70/h2-5,7,27-28,33-34,39,41-43,57-58H,6,8-26,29-30H2,1H3,(H2,55,66)(H,56,68)(H,59,71)(H,60,69)(H,61,67,70)(H2,74,75,76)/t34-,39?,41+,42?,43+/m1/s1
• InChIKey: ZEWFBQWBZQQQHY-FIVJUIKISA-N
• XLogP: 0.44
• TPSA: 336.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.16
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (CID 166760802) is [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is CN1CC[C@H]2CC[C@@H](C(=O)NC(CCC(N)=O)C(=O)NCCOCCOCCOCCN3CCC(Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is ZEWFBQWBZQQQHY-FIVJUIKISA-N. The full InChI is InChI=1S/C52H70F2N11O14P/c1-62-17-15-34-6-9-43(65(34)51(73)41(30-62)60-47(69)40-28-31-27-32(5-7-37(31)58-40)52(53,54)80(74,75)76)49(71)59-39(8-11-44(55)66)46(68)56-16-21-77-23-25-79-26-24-78-22-20-63-18-13-33(14-19-63)57-38-4-2-3-35-36(38)29-64(50(35)72)42-10-12-45(67)61-48(42)70/h2-5,7,27-28,33-34,39,41-43,57-58H,6,8-26,29-30H2,1H3,(H2,55,66)(H,56,68)(H,59,71)(H,60,69)(H,61,67,70)(H2,74,75,76)/t34-,39?,41+,42?,43+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1142.16 g/mol, XLogP of 0.44, 25 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166760802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).