[2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid

C33H35N4O6PS — CID 176806233

About [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid

[2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (PubChem CID 176806233) has the molecular formula C33H35N4O6PS and a molecular weight of 646.71 g/mol. Its IUPAC name is [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
• PubChem CID: 176806233
• Molecular Formula: C33H35N4O6PS
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.20
• IUPAC Name: [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
• SMILES: N#C[C@@H]1[C@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C12CC2
• InChI: InChI=1S/C33H35N4O6PS/c34-17-25-24(21-5-2-1-3-6-21)18-36(33(25)13-14-33)32(40)27-11-10-23-7-4-8-26(31(39)37(23)27)35-30(38)29-16-22-15-20(19-44(41,42)43)9-12-28(22)45-29/h1-3,5-6,9,12,15-16,23-27H,4,7-8,10-11,13-14,18-19H2,(H,35,38)(H2,41,42,43)/t23-,24-,25+,26-,27-/m0/s1
• InChIKey: SCNUOZMCLWOHGI-ZEEZOPKCSA-N
• XLogP: 4.52
• TPSA: 151.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	4.52
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,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

The IUPAC name of [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (CID 176806233) is [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.

What is the SMILES notation for [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

The canonical SMILES for [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is N#C[C@@H]1[C@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(CP(=O)(O)O)ccc5s4)C(=O)N32)C12CC2.

What is the InChIKey of [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

The InChIKey is SCNUOZMCLWOHGI-ZEEZOPKCSA-N. The full InChI is InChI=1S/C33H35N4O6PS/c34-17-25-24(21-5-2-1-3-6-21)18-36(33(25)13-14-33)32(40)27-11-10-23-7-4-8-26(31(39)37(23)27)35-30(38)29-16-22-15-20(19-44(41,42)43)9-12-28(22)45-29/h1-3,5-6,9,12,15-16,23-27H,4,7-8,10-11,13-14,18-19H2,(H,35,38)(H2,41,42,43)/t23-,24-,25+,26-,27-/m0/s1.

What are the key properties of [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

[2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid has a molecular weight of 646.71 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,6S,9aS)-3-[(6R,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is sourced from PubChem (CID 176806233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).