5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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

C56H62ClF3N5O7PS2 — CID 158120952

About 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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 158120952) has the molecular formula C56H62ClF3N5O7PS2 and a molecular weight of 1104.69 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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: 158120952
• Molecular Formula: C56H62ClF3N5O7PS2
• Molecular Weight: 1104.69 g/mol
• Exact Mass: 1103.35
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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(C[C@H](CCN6CCC(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/C56H62ClF3N5O7PS2/c1-38(2)65-39(3)52(55(67)68)53(54(65)41-12-15-44(57)16-13-41)43-8-7-9-47(35-43)63-30-28-62(29-31-63)45-17-19-46(20-18-45)64-32-33-72-73(64,69)49-21-14-42(51(36-49)75(70,71)56(58,59)60)34-40(37-74-50-10-5-4-6-11-50)22-25-61-26-23-48(66)24-27-61/h4-21,35-36,38,40,48,66H,22-34,37H2,1-3H3,(H,67,68)/t40-,73+/m0/s1
• InChIKey: VFMPKXLUDDJOMK-KJHMVAIZSA-N
• XLogP: 11.84
• TPSA: 135.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.69
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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 158120952) is 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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(C[C@H](CCN6CCC(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-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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 VFMPKXLUDDJOMK-KJHMVAIZSA-N. The full InChI is InChI=1S/C56H62ClF3N5O7PS2/c1-38(2)65-39(3)52(55(67)68)53(54(65)41-12-15-44(57)16-13-41)43-8-7-9-47(35-43)63-30-28-62(29-31-63)45-17-19-46(20-18-45)64-32-33-72-73(64,69)49-21-14-42(51(36-49)75(70,71)56(58,59)60)34-40(37-74-50-10-5-4-6-11-50)22-25-61-26-23-48(66)24-27-61/h4-21,35-36,38,40,48,66H,22-34,37H2,1-3H3,(H,67,68)/t40-,73+/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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 1104.69 g/mol, XLogP of 11.84, 17 rotatable bonds, 2 hydrogen bond donors, and 11 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-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-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 158120952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).