[[2-[[(3S,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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

C29H33F2N4O7PS — CID 168982485

About [[2-[[(3S,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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 168982485) has the molecular formula C29H33F2N4O7PS and a molecular weight of 650.64 g/mol. Its IUPAC name is [[2-[[(3S,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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: 168982485
• Molecular Formula: C29H33F2N4O7PS
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.18
• IUPAC Name: [[2-[[(3S,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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: O=C(N[C@H]1CCCCC2CC[C@@H](C(=O)N3CC4(CC(C5CC5)=NO4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C29H33F2N4O7PS/c30-29(31,43(39,40)41)18-7-10-23-17(11-18)12-24(44-23)25(36)32-20-4-2-1-3-19-8-9-22(35(19)26(20)37)27(38)34-14-28(15-34)13-21(33-42-28)16-5-6-16/h7,10-12,16,19-20,22H,1-6,8-9,13-15H2,(H,32,36)(H2,39,40,41)/t19?,20-,22-/m0/s1
• InChIKey: WSVAASZFPSWYSD-BXBRYHBFSA-N
• XLogP: 3.93
• TPSA: 148.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
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-[[(3S,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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 168982485) is [[2-[[(3S,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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 O=C(N[C@H]1CCCCC2CC[C@@H](C(=O)N3CC4(CC(C5CC5)=NO4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [[2-[[(3S,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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 WSVAASZFPSWYSD-BXBRYHBFSA-N. The full InChI is InChI=1S/C29H33F2N4O7PS/c30-29(31,43(39,40)41)18-7-10-23-17(11-18)12-24(44-23)25(36)32-20-4-2-1-3-19-8-9-22(35(19)26(20)37)27(38)34-14-28(15-34)13-21(33-42-28)16-5-6-16/h7,10-12,16,19-20,22H,1-6,8-9,13-15H2,(H,32,36)(H2,39,40,41)/t19?,20-,22-/m0/s1.

What are the key properties of [[2-[[(3S,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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 650.64 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,6S)-3-(7-cyclopropyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-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 168982485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).