5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

C52H60ClF3N6O5S3 — CID 144671646

About 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 144671646) has the molecular formula C52H60ClF3N6O5S3 and a molecular weight of 1037.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• PubChem CID: 144671646
• Molecular Formula: C52H60ClF3N6O5S3
• Molecular Weight: 1037.74 g/mol
• Exact Mass: 1036.34
• IUPAC Name: 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• SMILES: CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NSC5C=C(S(=O)(=O)C(F)(F)F)C(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)CC5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C52H60ClF3N6O5S3/c1-3-62-35(2)48(51(64)65)49(50(62)36-12-14-38(53)15-13-36)37-8-7-9-42(32-37)61-30-28-60(29-31-61)41-18-16-39(17-19-41)58-69-45-20-21-46(47(33-45)70(66,67)52(54,55)56)57-40(34-68-44-10-5-4-6-11-44)22-25-59-26-23-43(63)24-27-59/h4-19,32-33,40,43,45-46,57-58,63H,3,20-31,34H2,1-2H3,(H,64,65)/t40-,45?,46?/m1/s1
• InChIKey: HYGIJAFVYXYUPA-RWPRYHJASA-N
• XLogP: 10.84
• TPSA: 130.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.74
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (CID 144671646) is 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NSC5C=C(S(=O)(=O)C(F)(F)F)C(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)CC5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The InChIKey is HYGIJAFVYXYUPA-RWPRYHJASA-N. The full InChI is InChI=1S/C52H60ClF3N6O5S3/c1-3-62-35(2)48(51(64)65)49(50(62)36-12-14-38(53)15-13-36)37-8-7-9-42(32-37)61-30-28-60(29-31-61)41-18-16-39(17-19-41)58-69-45-20-21-46(47(33-45)70(66,67)52(54,55)56)57-40(34-68-44-10-5-4-6-11-44)22-25-59-26-23-43(63)24-27-59/h4-19,32-33,40,43,45-46,57-58,63H,3,20-31,34H2,1-2H3,(H,64,65)/t40-,45?,46?/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 1037.74 g/mol, XLogP of 10.84, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 144671646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).