3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid

C53H56ClF3N6O7S3 — CID 72502224

About 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid

3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (PubChem CID 72502224) has the molecular formula C53H56ClF3N6O7S3 and a molecular weight of 1077.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
• PubChem CID: 72502224
• Molecular Formula: C53H56ClF3N6O7S3
• Molecular Weight: 1077.71 g/mol
• Exact Mass: 1076.30
• IUPAC Name: 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
• SMILES: O=C(O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n2c1CCCC2
• InChI: InChI=1S/C53H56ClF3N6O7S3/c54-38-14-12-36(13-15-38)51-49(50(52(65)66)47-11-4-5-25-63(47)51)37-7-6-8-42(33-37)62-31-29-61(30-32-62)41-18-16-39(17-19-41)59-73(69,70)45-20-21-46(48(34-45)72(67,68)53(55,56)57)58-40(35-71-44-9-2-1-3-10-44)22-26-60-27-23-43(64)24-28-60/h1-3,6-10,12-21,33-34,40,43,58-59,64H,4-5,11,22-32,35H2,(H,65,66)
• InChIKey: DJEHTYAQXSXVES-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 164.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.71
LogP ≤ 5	10.35
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'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?

The IUPAC name of 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (CID 72502224) is 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid.

What is the SMILES notation for 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?

The canonical SMILES for 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid is O=C(O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n2c1CCCC2.

What is the InChIKey of 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?

The InChIKey is DJEHTYAQXSXVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56ClF3N6O7S3/c54-38-14-12-36(13-15-38)51-49(50(52(65)66)47-11-4-5-25-63(47)51)37-7-6-8-42(33-37)62-31-29-61(30-32-62)41-18-16-39(17-19-41)59-73(69,70)45-20-21-46(48(34-45)72(67,68)53(55,56)57)58-40(35-71-44-9-2-1-3-10-44)22-26-60-27-23-43(64)24-28-60/h1-3,6-10,12-21,33-34,40,43,58-59,64H,4-5,11,22-32,35H2,(H,65,66).

What are the key properties of 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?

3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid has a molecular weight of 1077.71 g/mol, XLogP of 10.35, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid is sourced from PubChem (CID 72502224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).