[[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C47H47BrF2N7O10PS — CID 169067429

About [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067429) has the molecular formula C47H47BrF2N7O10PS and a molecular weight of 1050.87 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067429
• Molecular Formula: C47H47BrF2N7O10PS
• Molecular Weight: 1050.87 g/mol
• Exact Mass: 1049.20
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CCN1CC[C@H]2CC[C@@H](C(=O)N(CCC(=O)NCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c3ccc(Br)cc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
• InChI: InChI=1S/C47H47BrF2N7O10PS/c1-2-54-21-18-32-13-14-37(57(32)45(63)35(26-54)52-43(61)39-24-28-23-29(8-16-38(28)69-39)47(49,50)68(65,66)67)46(64)55(31-11-9-30(48)10-12-31)22-19-40(58)51-20-4-6-27-5-3-7-33-34(27)25-56(44(33)62)36-15-17-41(59)53-42(36)60/h3,5,7-12,16,23-24,32,35-37H,2,13-15,17-22,25-26H2,1H3,(H,51,58)(H,52,61)(H,53,59,60)(H2,65,66,67)/t32-,35+,36?,37+/m1/s1
• InChIKey: FNSOTXQMRFYWQH-HHUXYOJESA-N
• XLogP: 4.43
• TPSA: 226.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1050.87
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067429) is [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CCN1CC[C@H]2CC[C@@H](C(=O)N(CCC(=O)NCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c3ccc(Br)cc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is FNSOTXQMRFYWQH-HHUXYOJESA-N. The full InChI is InChI=1S/C47H47BrF2N7O10PS/c1-2-54-21-18-32-13-14-37(57(32)45(63)35(26-54)52-43(61)39-24-28-23-29(8-16-38(28)69-39)47(49,50)68(65,66)67)46(64)55(31-11-9-30(48)10-12-31)22-19-40(58)51-20-4-6-27-5-3-7-33-34(27)25-56(44(33)62)36-15-17-41(59)53-42(36)60/h3,5,7-12,16,23-24,32,35-37H,2,13-15,17-22,25-26H2,1H3,(H,51,58)(H,52,61)(H,53,59,60)(H2,65,66,67)/t32-,35+,36?,37+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1050.87 g/mol, XLogP of 4.43, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]-3-oxopropyl]carbamoyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).