[[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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

C48H49BrF2N7O10PS — CID 169067520

About [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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 169067520) has the molecular formula C48H49BrF2N7O10PS and a molecular weight of 1064.90 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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: 169067520
• Molecular Formula: C48H49BrF2N7O10PS
• Molecular Weight: 1064.90 g/mol
• Exact Mass: 1063.22
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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)NCCC#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/C48H49BrF2N7O10PS/c1-2-55-22-19-33-14-15-38(58(33)46(64)36(27-55)53-44(62)40-25-29-24-30(9-17-39(29)70-40)48(50,51)69(66,67)68)47(65)56(32-12-10-31(49)11-13-32)23-20-41(59)52-21-4-3-6-28-7-5-8-34-35(28)26-57(45(34)63)37-16-18-42(60)54-43(37)61/h5,7-13,17,24-25,33,36-38H,2,4,14-16,18-23,26-27H2,1H3,(H,52,59)(H,53,62)(H,54,60,61)(H2,66,67,68)/t33-,36+,37?,38+/m1/s1
• InChIKey: CTMMTTKMXJYZEO-PGBFVHONSA-N
• XLogP: 4.82
• TPSA: 226.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1064.90
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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 169067520) is [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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)NCCC#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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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 CTMMTTKMXJYZEO-PGBFVHONSA-N. The full InChI is InChI=1S/C48H49BrF2N7O10PS/c1-2-55-22-19-33-14-15-38(58(33)46(64)36(27-55)53-44(62)40-25-29-24-30(9-17-39(29)70-40)48(50,51)69(66,67)68)47(65)56(32-12-10-31(49)11-13-32)23-20-41(59)52-21-4-3-6-28-7-5-8-34-35(28)26-57(45(34)63)37-16-18-42(60)54-43(37)61/h5,7-13,17,24-25,33,36-38H,2,4,14-16,18-23,26-27H2,1H3,(H,52,59)(H,53,62)(H,54,60,61)(H2,66,67,68)/t33-,36+,37?,38+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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 1064.90 g/mol, XLogP of 4.82, 13 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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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 169067520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).