5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C48H51ClFN5O7S3 — CID 137490892

About 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 137490892) has the molecular formula C48H51ClFN5O7S3 and a molecular weight of 960.62 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 137490892
• Molecular Formula: C48H51ClFN5O7S3
• Molecular Weight: 960.62 g/mol
• Exact Mass: 959.26
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCO)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C48H51ClFN5O7S3/c1-31(2)55-32(3)45(48(57)58)46(47(55)33-10-12-35(49)13-11-33)34-26-36(50)28-40(27-34)54-23-21-53(22-24-54)39-16-14-37(15-17-39)52-65(61,62)42-18-19-43(44(29-42)64(4,59)60)51-38(20-25-56)30-63-41-8-6-5-7-9-41/h5-19,26-29,31,38,51-52,56H,20-25,30H2,1-4H3,(H,57,58)/t38-/m1/s1
• InChIKey: WQYNTEUVNZNLIC-KXQOOQHDSA-N
• XLogP: 9.69
• TPSA: 161.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.62
LogP ≤ 5	9.69
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-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 137490892) is 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCO)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

What is the InChIKey of 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is WQYNTEUVNZNLIC-KXQOOQHDSA-N. The full InChI is InChI=1S/C48H51ClFN5O7S3/c1-31(2)55-32(3)45(48(57)58)46(47(55)33-10-12-35(49)13-11-33)34-26-36(50)28-40(27-34)54-23-21-53(22-24-54)39-16-14-37(15-17-39)52-65(61,62)42-18-19-43(44(29-42)64(4,59)60)51-38(20-25-56)30-63-41-8-6-5-7-9-41/h5-19,26-29,31,38,51-52,56H,20-25,30H2,1-4H3,(H,57,58)/t38-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 960.62 g/mol, XLogP of 9.69, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 137490892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).