5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

C53H61ClN7O10PS2 — CID 154989551

About 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 154989551) has the molecular formula C53H61ClN7O10PS2 and a molecular weight of 1086.67 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 154989551
• Molecular Formula: C53H61ClN7O10PS2
• Molecular Weight: 1086.67 g/mol
• Exact Mass: 1085.33
• IUPAC Name: 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(COP(=O)(O)O)CC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C53H61ClN7O10PS2/c1-36(2)60-37(3)50(53(62)63)51(52(60)39-12-14-41(54)15-13-39)40-8-7-9-45(32-40)59-30-28-58(29-31-59)44-18-16-42(17-19-44)56-74(69,70)47-20-21-48(49(33-47)61(64)65)55-43(35-73-46-10-5-4-6-11-46)24-27-57-25-22-38(23-26-57)34-71-72(66,67)68/h4-21,32-33,36,38,43,55-56H,22-31,34-35H2,1-3H3,(H,62,63)(H2,66,67,68)
• InChIKey: BCNFUVAYDVXZFP-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 220.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.67
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (CID 154989551) is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(COP(=O)(O)O)CC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

What is the InChIKey of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is BCNFUVAYDVXZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61ClN7O10PS2/c1-36(2)60-37(3)50(53(62)63)51(52(60)39-12-14-41(54)15-13-39)40-8-7-9-45(32-40)59-30-28-58(29-31-59)44-18-16-42(17-19-44)56-74(69,70)47-20-21-48(49(33-47)61(64)65)55-43(35-73-46-10-5-4-6-11-46)24-27-57-25-22-38(23-26-57)34-71-72(66,67)68/h4-21,32-33,36,38,43,55-56H,22-31,34-35H2,1-3H3,(H,62,63)(H2,66,67,68).

What are the key properties of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1086.67 g/mol, XLogP of 10.88, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 154989551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).