[[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C43H51F2N6O11PS — CID 169170547

About [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 169170547) has the molecular formula C43H51F2N6O11PS and a molecular weight of 928.95 g/mol. Its IUPAC name is [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 169170547
• Molecular Formula: C43H51F2N6O11PS
• Molecular Weight: 928.95 g/mol
• Exact Mass: 928.30
• IUPAC Name: [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(=O)N1CCC2(C)CC[C@@H](C(=O)Nc3ccc4nnccc4c3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc3s2)C1
• InChI: InChI=1S/C43H51F2N6O11PS/c1-25(52)50-18-16-42(8)15-13-32(35(53)47-29-10-11-30-26(20-29)14-17-46-49-30)51(42)37(55)31(22-50)48-36(54)34-21-27-19-28(9-12-33(27)64-34)43(44,45)63(58,61-23-59-38(56)40(2,3)4)62-24-60-39(57)41(5,6)7/h9-12,14,17,19-21,31-32H,13,15-16,18,22-24H2,1-8H3,(H,47,53)(H,48,54)/t31-,32-,42?/m0/s1
• InChIKey: HLTLDAOFBNZZJR-GPPDDYDNSA-N
• XLogP: 6.95
• TPSA: 212.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.95
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 169170547) is [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(=O)N1CCC2(C)CC[C@@H](C(=O)Nc3ccc4nnccc4c3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc3s2)C1.

What is the InChIKey of [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is HLTLDAOFBNZZJR-GPPDDYDNSA-N. The full InChI is InChI=1S/C43H51F2N6O11PS/c1-25(52)50-18-16-42(8)15-13-32(35(53)47-29-10-11-30-26(20-29)14-17-46-49-30)51(42)37(55)31(22-50)48-36(54)34-21-27-19-28(9-12-33(27)64-34)43(44,45)63(58,61-23-59-38(56)40(2,3)4)62-24-60-39(57)41(5,6)7/h9-12,14,17,19-21,31-32H,13,15-16,18,22-24H2,1-8H3,(H,47,53)(H,48,54)/t31-,32-,42?/m0/s1.

What are the key properties of [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 928.95 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169170547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).