[[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C34H38FN4O6PS — CID 176805625

About [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

[[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (PubChem CID 176805625) has the molecular formula C34H38FN4O6PS and a molecular weight of 680.74 g/mol. Its IUPAC name is [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• PubChem CID: 176805625
• Molecular Formula: C34H38FN4O6PS
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.22
• IUPAC Name: [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: CC[C@@H]1CC[C@H](NC(=O)c2cc3cc(C(F)P(=O)(O)O)ccc3s2)C(=O)N2[C@H](CC[C@H]2C(=O)N2C[C@@H](C#N)[C@H](c3ccccc3)C2)C1
• InChI: InChI=1S/C34H38FN4O6PS/c1-2-20-8-11-27(37-32(40)30-16-23-15-22(9-13-29(23)47-30)31(35)46(43,44)45)33(41)39-25(14-20)10-12-28(39)34(42)38-18-24(17-36)26(19-38)21-6-4-3-5-7-21/h3-7,9,13,15-16,20,24-28,31H,2,8,10-12,14,18-19H2,1H3,(H,37,40)(H2,43,44,45)/t20-,24-,25-,26+,27+,28+,31?/m1/s1
• InChIKey: KCNRVEXAOYEOQM-XRWXNUSKSA-N
• XLogP: 5.48
• TPSA: 151.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 176805625) is [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is CC[C@@H]1CC[C@H](NC(=O)c2cc3cc(C(F)P(=O)(O)O)ccc3s2)C(=O)N2[C@H](CC[C@H]2C(=O)N2C[C@@H](C#N)[C@H](c3ccccc3)C2)C1.

What is the InChIKey of [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The InChIKey is KCNRVEXAOYEOQM-XRWXNUSKSA-N. The full InChI is InChI=1S/C34H38FN4O6PS/c1-2-20-8-11-27(37-32(40)30-16-23-15-22(9-13-29(23)47-30)31(35)46(43,44)45)33(41)39-25(14-20)10-12-28(39)34(42)38-18-24(17-36)26(19-38)21-6-4-3-5-7-21/h3-7,9,13,15-16,20,24-28,31H,2,8,10-12,14,18-19H2,1H3,(H,37,40)(H2,43,44,45)/t20-,24-,25-,26+,27+,28+,31?/m1/s1.

What are the key properties of [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

[[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid has a molecular weight of 680.74 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 176805625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).