[[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid

C28H30F2N5O7PS — CID 176768508

About [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 176768508) has the molecular formula C28H30F2N5O7PS and a molecular weight of 649.61 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 176768508
• Molecular Formula: C28H30F2N5O7PS
• Molecular Weight: 649.61 g/mol
• Exact Mass: 649.16
• IUPAC Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(C)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)cnc3s2)C1
• InChI: InChI=1S/C28H30F2N5O7PS/c1-16(36)34-11-10-20-8-9-22(27(39)33(2)19-6-4-3-5-7-19)35(20)26(38)21(15-34)32-24(37)23-13-17-12-18(14-31-25(17)44-23)28(29,30)43(40,41)42/h3-7,12-14,20-22H,8-11,15H2,1-2H3,(H,32,37)(H2,40,41,42)/t20-,21+,22+/m1/s1
• InChIKey: MJSLAUPETIIURX-FSSWDIPSSA-N
• XLogP: 2.90
• TPSA: 160.45 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	649.61
LogP ≤ 5	2.90
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-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid (CID 176768508) is [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(C)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)cnc3s2)C1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is MJSLAUPETIIURX-FSSWDIPSSA-N. The full InChI is InChI=1S/C28H30F2N5O7PS/c1-16(36)34-11-10-20-8-9-22(27(39)33(2)19-6-4-3-5-7-19)35(20)26(38)21(15-34)32-24(37)23-13-17-12-18(14-31-25(17)44-23)28(29,30)43(40,41)42/h3-7,12-14,20-22H,8-11,15H2,1-2H3,(H,32,37)(H2,40,41,42)/t20-,21+,22+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 649.61 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176768508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).