5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

C52H60FN7O5S2 — CID 88850649

About 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (PubChem CID 88850649) has the molecular formula C52H60FN7O5S2 and a molecular weight of 946.23 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• PubChem CID: 88850649
• Molecular Formula: C52H60FN7O5S2
• Molecular Weight: 946.23 g/mol
• Exact Mass: 945.41
• IUPAC Name: 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(F)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCN(CCO)CC1)CSc1ccccc1
• InChI: InChI=1S/C52H60FN7O5S2/c1-37-34-47(20-21-48(37)54-43(36-66-46-10-5-4-6-11-46)22-23-57-24-26-58(27-25-57)32-33-61)67(64,65)55-42-16-18-44(19-17-42)59-28-30-60(31-29-59)45-9-7-8-40(35-45)50-49(52(62)63)38(2)56(3)51(50)39-12-14-41(53)15-13-39/h4-21,34-35,43,54-55,61H,22-33,36H2,1-3H3,(H,62,63)/t43-/m1/s1
• InChIKey: FXVINYVMNHJBPG-VZUYHUTRSA-N
• XLogP: 8.51
• TPSA: 133.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.23
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (CID 88850649) is 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(F)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCN(CCO)CC1)CSc1ccccc1.

What is the InChIKey of 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The InChIKey is FXVINYVMNHJBPG-VZUYHUTRSA-N. The full InChI is InChI=1S/C52H60FN7O5S2/c1-37-34-47(20-21-48(37)54-43(36-66-46-10-5-4-6-11-46)22-23-57-24-26-58(27-25-57)32-33-61)67(64,65)55-42-16-18-44(19-17-42)59-28-30-60(31-29-59)45-9-7-8-40(35-45)50-49(52(62)63)38(2)56(3)51(50)39-12-14-41(53)15-13-39/h4-21,34-35,43,54-55,61H,22-33,36H2,1-3H3,(H,62,63)/t43-/m1/s1.

What are the key properties of 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid has a molecular weight of 946.23 g/mol, XLogP of 8.51, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 88850649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).