ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate

C52H67ClN7O10PS — CID 87120279

About ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate

ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate (PubChem CID 87120279) has the molecular formula C52H67ClN7O10PS and a molecular weight of 1048.64 g/mol. Its IUPAC name is ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate.

Molecular Properties

• Compound Name: ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate
• PubChem CID: 87120279
• Molecular Formula: C52H67ClN7O10PS
• Molecular Weight: 1048.64 g/mol
• Exact Mass: 1047.41
• IUPAC Name: ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate
• SMILES: CC(C)(CNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-])COP(=O)(OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C52H67ClN7O10PS/c1-49(2,3)69-71(64,70-50(4,5)6)67-34-52(9,10)33-56-44-18-16-41(29-45(44)60(62)63)72(65,66)57-48(61)42-17-15-39(28-46(42)68-40-27-36-20-22-54-47(36)55-31-40)59-25-23-58(24-26-59)32-37-19-21-51(7,8)30-43(37)35-11-13-38(53)14-12-35/h11-18,20,22,27-29,31,56H,19,21,23-26,30,32-34H2,1-10H3,(H,54,55)(H,57,61)
• InChIKey: RMUCWGBVHVGFIB-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 207.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.64
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate?

The IUPAC name of ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate (CID 87120279) is ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate.

What is the SMILES notation for ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate?

The canonical SMILES for ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate is CC(C)(CNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-])COP(=O)(OC(C)(C)C)OC(C)(C)C.

What is the InChIKey of ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate?

The InChIKey is RMUCWGBVHVGFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67ClN7O10PS/c1-49(2,3)69-71(64,70-50(4,5)6)67-34-52(9,10)33-56-44-18-16-41(29-45(44)60(62)63)72(65,66)57-48(61)42-17-15-39(28-46(42)68-40-27-36-20-22-54-47(36)55-31-40)59-25-23-58(24-26-59)32-37-19-21-51(7,8)30-43(37)35-11-13-38(53)14-12-35/h11-18,20,22,27-29,31,56H,19,21,23-26,30,32-34H2,1-10H3,(H,54,55)(H,57,61).

What are the key properties of ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate?

ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate has a molecular weight of 1048.64 g/mol, XLogP of 12.01, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]-2,2-dimethylpropyl] phosphate is sourced from PubChem (CID 87120279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).