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

C55H63ClF3N6O9PS3 — CID 157406277

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

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 157406277) has the molecular formula C55H63ClF3N6O9PS3 and a molecular weight of 1171.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 157406277
• Molecular Formula: C55H63ClF3N6O9PS3
• Molecular Weight: 1171.76 g/mol
• Exact Mass: 1170.32
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(COP(C)(=O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C55H63ClF3N6O9PS3/c1-37(2)65-38(3)51(54(66)67)52(53(65)40-13-15-42(56)16-14-40)41-9-8-10-46(33-41)64-31-29-63(30-32-64)45-19-17-43(18-20-45)61-78(72,73)48-21-22-49(50(34-48)77(70,71)55(57,58)59)60-44(36-76-47-11-6-5-7-12-47)25-28-62-26-23-39(24-27-62)35-74-75(4,68)69/h5-22,33-34,37,39,44,60-61H,23-32,35-36H2,1-4H3,(H,66,67)(H,68,69)/t44-/m1/s1
• InChIKey: BNTDRUJPMJFTQM-USYZEHPZSA-N
• XLogP: 11.99
• TPSA: 190.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.76
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 157406277) is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]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-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(COP(C)(=O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

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

The InChIKey is BNTDRUJPMJFTQM-USYZEHPZSA-N. The full InChI is InChI=1S/C55H63ClF3N6O9PS3/c1-37(2)65-38(3)51(54(66)67)52(53(65)40-13-15-42(56)16-14-40)41-9-8-10-46(33-41)64-31-29-63(30-32-64)45-19-17-43(18-20-45)61-78(72,73)48-21-22-49(50(34-48)77(70,71)55(57,58)59)60-44(36-76-47-11-6-5-7-12-47)25-28-62-26-23-39(24-27-62)35-74-75(4,68)69/h5-22,33-34,37,39,44,60-61H,23-32,35-36H2,1-4H3,(H,66,67)(H,68,69)/t44-/m1/s1.

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

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1171.76 g/mol, XLogP of 11.99, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 157406277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).