5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide

C55H64ClN7O5S2 — CID 88850615

About 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 88850615) has the molecular formula C55H64ClN7O5S2 and a molecular weight of 1002.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 88850615
• Molecular Formula: C55H64ClN7O5S2
• Molecular Weight: 1002.75 g/mol
• Exact Mass: 1001.41
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NC6CC(C)(O)C6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CC(C)(O)C1)CSc1ccccc1
• InChI: InChI=1S/C55H64ClN7O5S2/c1-37-30-48(22-23-49(37)57-43(24-25-61-35-55(4,66)36-61)34-69-47-12-7-6-8-13-47)70(67,68)59-42-18-20-45(21-19-42)62-26-28-63(29-27-62)46-11-9-10-40(31-46)51-50(53(64)58-44-32-54(3,65)33-44)38(2)60(5)52(51)39-14-16-41(56)17-15-39/h6-23,30-31,43-44,57,59,65-66H,24-29,32-36H2,1-5H3,(H,58,64)/t43-,44?,54?/m1/s1
• InChIKey: HQSJCEONBUBGPM-WPVPNNEMSA-N
• XLogP: 9.43
• TPSA: 142.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.75
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	5
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-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide (CID 88850615) is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NC6CC(C)(O)C6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CC(C)(O)C1)CSc1ccccc1.

What is the InChIKey of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide?

The InChIKey is HQSJCEONBUBGPM-WPVPNNEMSA-N. The full InChI is InChI=1S/C55H64ClN7O5S2/c1-37-30-48(22-23-49(37)57-43(24-25-61-35-55(4,66)36-61)34-69-47-12-7-6-8-13-47)70(67,68)59-42-18-20-45(21-19-42)62-26-28-63(29-27-62)46-11-9-10-40(31-46)51-50(53(64)58-44-32-54(3,65)33-44)38(2)60(5)52(51)39-14-16-41(56)17-15-39/h6-23,30-31,43-44,57,59,65-66H,24-29,32-36H2,1-5H3,(H,58,64)/t43-,44?,54?/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide?

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 1002.75 g/mol, XLogP of 9.43, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-N-(3-hydroxy-3-methylcyclobutyl)-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 88850615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).