[[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

C26H32F2N5O8P — CID 169067058

About [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067058) has the molecular formula C26H32F2N5O8P and a molecular weight of 611.54 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067058
• Molecular Formula: C26H32F2N5O8P
• Molecular Weight: 611.54 g/mol
• Exact Mass: 611.20
• IUPAC Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CCOCC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
• InChI: InChI=1S/C26H32F2N5O8P/c1-15(34)32-7-6-18-3-5-22(25(37)31-8-10-41-11-9-31)33(18)24(36)21(14-32)30-23(35)20-13-16-12-17(2-4-19(16)29-20)26(27,28)42(38,39)40/h2,4,12-13,18,21-22,29H,3,5-11,14H2,1H3,(H,30,35)(H2,38,39,40)/t18-,21+,22+/m1/s1
• InChIKey: XYBZZYYYTJYAEE-COPCDDAFSA-N
• XLogP: 0.96
• TPSA: 172.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
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-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (CID 169067058) is [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CCOCC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is XYBZZYYYTJYAEE-COPCDDAFSA-N. The full InChI is InChI=1S/C26H32F2N5O8P/c1-15(34)32-7-6-18-3-5-22(25(37)31-8-10-41-11-9-31)33(18)24(36)21(14-32)30-23(35)20-13-16-12-17(2-4-19(16)29-20)26(27,28)42(38,39)40/h2,4,12-13,18,21-22,29H,3,5-11,14H2,1H3,(H,30,35)(H2,38,39,40)/t18-,21+,22+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 611.54 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).