2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid

C50H54ClF3N4O10S4 — CID 138705511

About 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid (PubChem CID 138705511) has the molecular formula C50H54ClF3N4O10S4 and a molecular weight of 1091.71 g/mol. Its IUPAC name is 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 138705511
• Molecular Formula: C50H54ClF3N4O10S4
• Molecular Weight: 1091.71 g/mol
• Exact Mass: 1090.24
• IUPAC Name: 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
• SMILES: CN(CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F)CCOC(=O)CSCC(=O)O
• InChI: InChI=1S/C50H54ClF3N4O10S4/c1-57(28-29-68-47(61)33-69-32-46(59)60)25-7-8-38(31-70-40-9-3-2-4-10-40)55-44-22-21-41(30-45(44)71(64,65)50(52,53)54)72(66,67)56-49(63)36-15-19-39(20-16-36)58-26-23-35(24-27-58)48(62)43-12-6-5-11-42(43)34-13-17-37(51)18-14-34/h2-6,9-22,30,35,38,48,55,62H,7-8,23-29,31-33H2,1H3,(H,56,63)(H,59,60)/t38-,48-/m1/s1
• InChIKey: FMSNYUKVOBLNOB-UERRLANESA-N
• XLogP: 9.02
• TPSA: 199.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.71
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid?

The IUPAC name of 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid (CID 138705511) is 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid is CN(CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F)CCOC(=O)CSCC(=O)O.

What is the InChIKey of 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid?

The InChIKey is FMSNYUKVOBLNOB-UERRLANESA-N. The full InChI is InChI=1S/C50H54ClF3N4O10S4/c1-57(28-29-68-47(61)33-69-32-46(59)60)25-7-8-38(31-70-40-9-3-2-4-10-40)55-44-22-21-41(30-45(44)71(64,65)50(52,53)54)72(66,67)56-49(63)36-15-19-39(20-16-36)58-26-23-35(24-27-58)48(62)43-12-6-5-11-42(43)34-13-17-37(51)18-14-34/h2-6,9-22,30,35,38,48,55,62H,7-8,23-29,31-33H2,1H3,(H,56,63)(H,59,60)/t38-,48-/m1/s1.

What are the key properties of 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid?

2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 1091.71 g/mol, XLogP of 9.02, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 138705511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).