[[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C47H50F2N5O10PS — CID 172584836

About [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 172584836) has the molecular formula C47H50F2N5O10PS and a molecular weight of 945.98 g/mol. Its IUPAC name is [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 172584836
• Molecular Formula: C47H50F2N5O10PS
• Molecular Weight: 945.98 g/mol
• Exact Mass: 945.30
• IUPAC Name: [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: N#C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C[C@H]1c1cccc(OCCCCOc2ccc(C3CCC(=O)NC3=O)cc2)c1
• InChI: InChI=1S/C47H50F2N5O10PS/c48-47(49,65(60,61)62)32-12-18-40-30(22-32)24-41(66-40)44(57)51-38-9-2-1-7-33-13-17-39(54(33)45(38)58)46(59)53-26-31(25-50)37(27-53)29-6-5-8-35(23-29)64-21-4-3-20-63-34-14-10-28(11-15-34)36-16-19-42(55)52-43(36)56/h5-6,8,10-12,14-15,18,22-24,31,33,36-39H,1-4,7,9,13,16-17,19-21,26-27H2,(H,51,57)(H,52,55,56)(H2,60,61,62)/t31-,33+,36?,37+,38?,39+/m1/s1
• InChIKey: HGCVNHFTNCMRHG-HDNRSXMBSA-N
• XLogP: 6.68
• TPSA: 215.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.98
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 172584836) is [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is N#C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C[C@H]1c1cccc(OCCCCOc2ccc(C3CCC(=O)NC3=O)cc2)c1.

What is the InChIKey of [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is HGCVNHFTNCMRHG-HDNRSXMBSA-N. The full InChI is InChI=1S/C47H50F2N5O10PS/c48-47(49,65(60,61)62)32-12-18-40-30(22-32)24-41(66-40)44(57)51-38-9-2-1-7-33-13-17-39(54(33)45(38)58)46(59)53-26-31(25-50)37(27-53)29-6-5-8-35(23-29)64-21-4-3-20-63-34-14-10-28(11-15-34)36-16-19-42(55)52-43(36)56/h5-6,8,10-12,14-15,18,22-24,31,33,36-39H,1-4,7,9,13,16-17,19-21,26-27H2,(H,51,57)(H,52,55,56)(H2,60,61,62)/t31-,33+,36?,37+,38?,39+/m1/s1.

What are the key properties of [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 945.98 g/mol, XLogP of 6.68, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 172584836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).