tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate

C50H59ClN8O9S — CID 87279778

About tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate

tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate (PubChem CID 87279778) has the molecular formula C50H59ClN8O9S and a molecular weight of 983.59 g/mol. Its IUPAC name is tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate
• PubChem CID: 87279778
• Molecular Formula: C50H59ClN8O9S
• Molecular Weight: 983.59 g/mol
• Exact Mass: 982.38
• IUPAC Name: tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(CC(=O)OC(C)(C)C)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H59ClN8O9S/c1-49(2,3)68-46(60)32-57-22-23-66-39(31-57)29-53-43-13-11-40(26-44(43)59(62)63)69(64,65)55-48(61)41-12-10-37(25-45(41)67-38-24-34-15-17-52-47(34)54-28-38)58-20-18-56(19-21-58)30-35-14-16-50(4,5)27-42(35)33-6-8-36(51)9-7-33/h6-13,15,17,24-26,28,39,53H,14,16,18-23,27,29-32H2,1-5H3,(H,52,54)(H,55,61)
• InChIKey: QVPSBVQNMMTJTC-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 201.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.59
LogP ≤ 5	8.28
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate (CID 87279778) is tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(CC(=O)OC(C)(C)C)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate?

The InChIKey is QVPSBVQNMMTJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59ClN8O9S/c1-49(2,3)68-46(60)32-57-22-23-66-39(31-57)29-53-43-13-11-40(26-44(43)59(62)63)69(64,65)55-48(61)41-12-10-37(25-45(41)67-38-24-34-15-17-52-47(34)54-28-38)58-20-18-56(19-21-58)30-35-14-16-50(4,5)27-42(35)33-6-8-36(51)9-7-33/h6-13,15,17,24-26,28,39,53H,14,16,18-23,27,29-32H2,1-5H3,(H,52,54)(H,55,61).

What are the key properties of tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate?

tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate has a molecular weight of 983.59 g/mol, XLogP of 8.28, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[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]methyl]morpholin-4-yl]acetate is sourced from PubChem (CID 87279778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).