[[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C28H30F2N5O6PS — CID 169170511

About [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169170511) has the molecular formula C28H30F2N5O6PS and a molecular weight of 633.61 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169170511
• Molecular Formula: C28H30F2N5O6PS
• Molecular Weight: 633.61 g/mol
• Exact Mass: 633.16
• IUPAC Name: [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1CCNC[C@H]2CC[C@@H](C(=O)N3CC(c4cccnc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C28H30F2N5O6PS/c29-28(30,42(39,40)41)19-3-6-23-17(10-19)11-24(43-23)25(36)33-21-7-9-32-13-20-4-5-22(35(20)26(21)37)27(38)34-14-18(15-34)16-2-1-8-31-12-16/h1-3,6,8,10-12,18,20-22,32H,4-5,7,9,13-15H2,(H,33,36)(H2,39,40,41)/t20-,21+,22+/m1/s1
• InChIKey: SODBFFFBWINOKS-FSSWDIPSSA-N
• XLogP: 2.60
• TPSA: 152.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.61
LogP ≤ 5	2.60
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-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169170511) is [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H]1CCNC[C@H]2CC[C@@H](C(=O)N3CC(c4cccnc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is SODBFFFBWINOKS-FSSWDIPSSA-N. The full InChI is InChI=1S/C28H30F2N5O6PS/c29-28(30,42(39,40)41)19-3-6-23-17(10-19)11-24(43-23)25(36)33-21-7-9-32-13-20-4-5-22(35(20)26(21)37)27(38)34-14-18(15-34)16-2-1-8-31-12-16/h1-3,6,8,10-12,18,20-22,32H,4-5,7,9,13-15H2,(H,33,36)(H2,39,40,41)/t20-,21+,22+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 633.61 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-6-oxo-8-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169170511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).