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

C54H58ClF3N6O5S2 — CID 130438800

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

3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (PubChem CID 130438800) has the molecular formula C54H58ClF3N6O5S2 and a molecular weight of 1027.68 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)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-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
• PubChem CID: 130438800
• Molecular Formula: C54H58ClF3N6O5S2
• Molecular Weight: 1027.68 g/mol
• Exact Mass: 1026.36
• IUPAC Name: 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)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(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(CC(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n2c1CCCC2
• InChI: InChI=1S/C54H58ClF3N6O5S2/c55-40-14-12-37(13-15-40)52-50(51(53(66)67)49-11-4-5-25-64(49)52)38-7-6-8-44(33-38)63-31-29-62(30-32-63)43-18-16-41(17-19-43)60-71(68,69)47-20-21-48(39(34-47)35-54(56,57)58)59-42(36-70-46-9-2-1-3-10-46)22-26-61-27-23-45(65)24-28-61/h1-3,6-10,12-21,33-34,42,45,59-60,65H,4-5,11,22-32,35-36H2,(H,66,67)/t42-/m1/s1
• InChIKey: YBQXAOTXTBSYLB-HUESYALOSA-N
• XLogP: 11.16
• TPSA: 130.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.68
LogP ≤ 5	11.16
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 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)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-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (CID 130438800) is 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)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-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)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-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)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(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(CC(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-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?

The InChIKey is YBQXAOTXTBSYLB-HUESYALOSA-N. The full InChI is InChI=1S/C54H58ClF3N6O5S2/c55-40-14-12-37(13-15-40)52-50(51(53(66)67)49-11-4-5-25-64(49)52)38-7-6-8-44(33-38)63-31-29-62(30-32-63)43-18-16-41(17-19-43)60-71(68,69)47-20-21-48(39(34-47)35-54(56,57)58)59-42(36-70-46-9-2-1-3-10-46)22-26-61-27-23-45(65)24-28-61/h1-3,6-10,12-21,33-34,42,45,59-60,65H,4-5,11,22-32,35-36H2,(H,66,67)/t42-/m1/s1.

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

3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid has a molecular weight of 1027.68 g/mol, XLogP of 11.16, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(2,2,2-trifluoroethyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid is sourced from PubChem (CID 130438800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).