[[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C33H35F2N4O7PS — CID 176805900

About [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 176805900) has the molecular formula C33H35F2N4O7PS and a molecular weight of 700.70 g/mol. Its IUPAC name is [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 176805900
• Molecular Formula: C33H35F2N4O7PS
• Molecular Weight: 700.70 g/mol
• Exact Mass: 700.19
• IUPAC Name: [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: N#C[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)[C@@H]3CCCCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N23)C[C@H]1c1ccccc1
• InChI: InChI=1S/C33H35F2N4O7PS/c34-33(35,47(44,45)46)22-11-12-28-20(13-22)14-29(48-28)30(41)37-24-9-5-2-6-10-25-27(40)15-26(39(25)31(24)42)32(43)38-17-21(16-36)23(18-38)19-7-3-1-4-8-19/h1,3-4,7-8,11-14,21,23-27,40H,2,5-6,9-10,15,17-18H2,(H,37,41)(H2,44,45,46)/t21-,23+,24+,25+,26+,27-/m1/s1
• InChIKey: CCUSYCMBPWCTJC-ZFWJRURNSA-N
• XLogP: 4.29
• TPSA: 171.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.70
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 176805900) is [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is N#C[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)[C@@H]3CCCCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N23)C[C@H]1c1ccccc1.

What is the InChIKey of [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is CCUSYCMBPWCTJC-ZFWJRURNSA-N. The full InChI is InChI=1S/C33H35F2N4O7PS/c34-33(35,47(44,45)46)22-11-12-28-20(13-22)14-29(48-28)30(41)37-24-9-5-2-6-10-25-27(40)15-26(39(25)31(24)42)32(43)38-17-21(16-36)23(18-38)19-7-3-1-4-8-19/h1,3-4,7-8,11-14,21,23-27,40H,2,5-6,9-10,15,17-18H2,(H,37,41)(H2,44,45,46)/t21-,23+,24+,25+,26+,27-/m1/s1.

What are the key properties of [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 700.70 g/mol, XLogP of 4.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176805900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).