[[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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

C29H38F2N5O7P — CID 169171137

About [[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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 169171137) has the molecular formula C29H38F2N5O7P and a molecular weight of 637.62 g/mol. Its IUPAC name is [[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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: 169171137
• Molecular Formula: C29H38F2N5O7P
• Molecular Weight: 637.62 g/mol
• Exact Mass: 637.25
• IUPAC Name: [[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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)N(C)C3CCCCC3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
• InChI: InChI=1S/C29H38F2N5O7P/c1-17(37)35-13-12-21-9-11-25(28(40)34(2)20-6-4-3-5-7-20)36(21)27(39)24(16-35)33-26(38)23-15-18-14-19(8-10-22(18)32-23)29(30,31)44(41,42)43/h8,10,14-15,20-21,24-25,32H,3-7,9,11-13,16H2,1-2H3,(H,33,38)(H2,41,42,43)/t21-,24?,25+/m1/s1
• InChIKey: CVKSEEQFFDPWMI-PIHPCUNDSA-N
• XLogP: 2.90
• TPSA: 163.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.62
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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 169171137) is [[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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)N(C)C3CCCCC3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1.

What is the InChIKey of [[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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 CVKSEEQFFDPWMI-PIHPCUNDSA-N. The full InChI is InChI=1S/C29H38F2N5O7P/c1-17(37)35-13-12-21-9-11-25(28(40)34(2)20-6-4-3-5-7-20)36(21)27(39)24(16-35)33-26(38)23-15-18-14-19(8-10-22(18)32-23)29(30,31)44(41,42)43/h8,10,14-15,20-21,24-25,32H,3-7,9,11-13,16H2,1-2H3,(H,33,38)(H2,41,42,43)/t21-,24?,25+/m1/s1.

What are the key properties of [[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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 637.62 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-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 169171137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).