5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C56H63ClF3N6O7PS2 — CID 146232328

About 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 146232328) has the molecular formula C56H63ClF3N6O7PS2 and a molecular weight of 1119.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]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-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 146232328
• Molecular Formula: C56H63ClF3N6O7PS2
• Molecular Weight: 1119.71 g/mol
• Exact Mass: 1118.36
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@]5(=O)c5ccc(N[C@H](CCN6CCC(CO)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C56H63ClF3N6O7PS2/c1-38(2)66-39(3)52(55(68)69)53(54(66)41-12-14-43(57)15-13-41)42-8-7-9-47(34-42)64-30-28-63(29-31-64)45-16-18-46(19-17-45)65-32-33-73-74(65,70)48-20-21-50(51(35-48)76(71,72)56(58,59)60)61-44(37-75-49-10-5-4-6-11-49)24-27-62-25-22-40(36-67)23-26-62/h4-21,34-35,38,40,44,61,67H,22-33,36-37H2,1-3H3,(H,68,69)/t44-,74-/m1/s1
• InChIKey: SQYXYMPQPKIGDI-IBFXMQGZSA-N
• XLogP: 11.71
• TPSA: 147.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.71
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]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-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 146232328) is 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]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-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]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-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@]5(=O)c5ccc(N[C@H](CCN6CCC(CO)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-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is SQYXYMPQPKIGDI-IBFXMQGZSA-N. The full InChI is InChI=1S/C56H63ClF3N6O7PS2/c1-38(2)66-39(3)52(55(68)69)53(54(66)41-12-14-43(57)15-13-41)42-8-7-9-47(34-42)64-30-28-63(29-31-64)45-16-18-46(19-17-45)65-32-33-73-74(65,70)48-20-21-50(51(35-48)76(71,72)56(58,59)60)61-44(37-75-49-10-5-4-6-11-49)24-27-62-25-22-40(36-67)23-26-62/h4-21,34-35,38,40,44,61,67H,22-33,36-37H2,1-3H3,(H,68,69)/t44-,74-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1119.71 g/mol, XLogP of 11.71, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 146232328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).