[[2-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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

C29H31F2N4O6PS — CID 170033404

About [[2-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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 170033404) has the molecular formula C29H31F2N4O6PS and a molecular weight of 632.63 g/mol. Its IUPAC name is [[2-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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: 170033404
• Molecular Formula: C29H31F2N4O6PS
• Molecular Weight: 632.63 g/mol
• Exact Mass: 632.17
• IUPAC Name: [[2-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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]1CCCC[C@H]2CC[C@@H](C(=O)N3CC(c4cccnc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C29H31F2N4O6PS/c30-29(31,42(39,40)41)20-7-10-24-18(12-20)13-25(43-24)26(36)33-22-6-2-1-5-21-8-9-23(35(21)27(22)37)28(38)34-15-19(16-34)17-4-3-11-32-14-17/h3-4,7,10-14,19,21-23H,1-2,5-6,8-9,15-16H2,(H,33,36)(H2,39,40,41)/t21-,22-,23-/m0/s1
• InChIKey: UBWPOKOXVZUKMB-VABKMULXSA-N
• XLogP: 4.18
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	4.18
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,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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 170033404) is [[2-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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]1CCCC[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-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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 UBWPOKOXVZUKMB-VABKMULXSA-N. The full InChI is InChI=1S/C29H31F2N4O6PS/c30-29(31,42(39,40)41)20-7-10-24-18(12-20)13-25(43-24)26(36)33-22-6-2-1-5-21-8-9-23(35(21)27(22)37)28(38)34-15-19(16-34)17-4-3-11-32-14-17/h3-4,7,10-14,19,21-23H,1-2,5-6,8-9,15-16H2,(H,33,36)(H2,39,40,41)/t21-,22-,23-/m0/s1.

What are the key properties of [[2-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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 632.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-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 170033404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).