4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid

C51H57ClN6O5S2 — CID 88850633

About 4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid

4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid (PubChem CID 88850633) has the molecular formula C51H57ClN6O5S2 and a molecular weight of 933.64 g/mol. Its IUPAC name is 4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid
• PubChem CID: 88850633
• Molecular Formula: C51H57ClN6O5S2
• Molecular Weight: 933.64 g/mol
• Exact Mass: 932.35
• IUPAC Name: 4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(Cl)cc(-c5c(C(=O)O)c(C)n(C)c5-c5ccccc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1
• InChI: InChI=1S/C51H57ClN6O5S2/c1-35-30-46(18-19-47(35)53-41(34-64-45-12-8-5-9-13-45)20-23-56-24-21-44(59)22-25-56)65(62,63)54-40-14-16-42(17-15-40)57-26-28-58(29-27-57)43-32-38(31-39(52)33-43)49-48(51(60)61)36(2)55(3)50(49)37-10-6-4-7-11-37/h4-19,30-33,41,44,53-54,59H,20-29,34H2,1-3H3,(H,60,61)/t41-/m1/s1
• InChIKey: CGEJQEUUFJZVOV-VQJSHJPSSA-N
• XLogP: 9.87
• TPSA: 130.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.64
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid (CID 88850633) is 4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid.

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

The canonical SMILES for 4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(Cl)cc(-c5c(C(=O)O)c(C)n(C)c5-c5ccccc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.

What is the InChIKey of 4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid?

The InChIKey is CGEJQEUUFJZVOV-VQJSHJPSSA-N. The full InChI is InChI=1S/C51H57ClN6O5S2/c1-35-30-46(18-19-47(35)53-41(34-64-45-12-8-5-9-13-45)20-23-56-24-21-44(59)22-25-56)65(62,63)54-40-14-16-42(17-15-40)57-26-28-58(29-27-57)43-32-38(31-39(52)33-43)49-48(51(60)61)36(2)55(3)50(49)37-10-6-4-7-11-37/h4-19,30-33,41,44,53-54,59H,20-29,34H2,1-3H3,(H,60,61)/t41-/m1/s1.

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

4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid has a molecular weight of 933.64 g/mol, XLogP of 9.87, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 88850633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).