5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C46H53ClF3N6O8PS2 — CID 167071108

About 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 167071108) has the molecular formula C46H53ClF3N6O8PS2 and a molecular weight of 1005.52 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]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-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 167071108
• Molecular Formula: C46H53ClF3N6O8PS2
• Molecular Weight: 1005.52 g/mol
• Exact Mass: 1004.27
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]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)c5ccc(NCCCN6CCC(OP(O)O)CC6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C46H53ClF3N6O8PS2/c1-30(2)56-31(3)42(45(57)58)43(44(56)32-8-10-34(47)11-9-32)33-6-4-7-37(28-33)55-26-24-54(25-27-55)36-14-12-35(13-15-36)52-66(61)39-16-17-40(41(29-39)67(62,63)46(48,49)50)51-20-5-21-53-22-18-38(19-23-53)64-65(59)60/h4,6-17,28-30,38,51-52,59-60H,5,18-27H2,1-3H3,(H,57,58)
• InChIKey: MNWREUIUKPSCFG-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 176.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.52
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]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-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 167071108) is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]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-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]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-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]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)c5ccc(NCCCN6CCC(OP(O)O)CC6)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-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is MNWREUIUKPSCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClF3N6O8PS2/c1-30(2)56-31(3)42(45(57)58)43(44(56)32-8-10-34(47)11-9-32)33-6-4-7-37(28-33)55-26-24-54(25-27-55)36-14-12-35(13-15-36)52-66(61)39-16-17-40(41(29-39)67(62,63)46(48,49)50)51-20-5-21-53-22-18-38(19-23-53)64-65(59)60/h4,6-17,28-30,38,51-52,59-60H,5,18-27H2,1-3H3,(H,57,58).

What are the key properties of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1005.52 g/mol, XLogP of 9.31, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[3-(4-dihydroxyphosphanyloxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 167071108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).