pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate

C55H65ClF3N5O10S3 — CID 138705531

About pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate

pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate (PubChem CID 138705531) has the molecular formula C55H65ClF3N5O10S3 and a molecular weight of 1144.80 g/mol. Its IUPAC name is pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

• Compound Name: pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate
• PubChem CID: 138705531
• Molecular Formula: C55H65ClF3N5O10S3
• Molecular Weight: 1144.80 g/mol
• Exact Mass: 1143.35
• IUPAC Name: pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate
• SMILES: CCCCCOC(=O)CN(C)CC(=O)OCCN(C)CC[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
• InChI: InChI=1S/C55H65ClF3N5O10S3/c1-4-5-11-33-73-51(65)36-63(3)37-52(66)74-34-32-62(2)29-28-43(38-75-45-12-7-6-8-13-45)60-49-25-24-46(35-50(49)76(69,70)55(57,58)59)77(71,72)61-54(68)41-18-22-44(23-19-41)64-30-26-40(27-31-64)53(67)48-15-10-9-14-47(48)39-16-20-42(56)21-17-39/h6-10,12-25,35,40,43,53,60,67H,4-5,11,26-34,36-38H2,1-3H3,(H,61,68)/t43-,53-/m1/s1
• InChIKey: ZCILWMNDVLDIMX-OXUSENMNSA-N
• XLogP: 9.47
• TPSA: 191.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.80
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate?

The IUPAC name of pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate (CID 138705531) is pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate.

What is the SMILES notation for pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate?

The canonical SMILES for pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate is CCCCCOC(=O)CN(C)CC(=O)OCCN(C)CC[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.

What is the InChIKey of pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate?

The InChIKey is ZCILWMNDVLDIMX-OXUSENMNSA-N. The full InChI is InChI=1S/C55H65ClF3N5O10S3/c1-4-5-11-33-73-51(65)36-63(3)37-52(66)74-34-32-62(2)29-28-43(38-75-45-12-7-6-8-13-45)60-49-25-24-46(35-50(49)76(69,70)55(57,58)59)77(71,72)61-54(68)41-18-22-44(23-19-41)64-30-26-40(27-31-64)53(67)48-15-10-9-14-47(48)39-16-20-42(56)21-17-39/h6-10,12-25,35,40,43,53,60,67H,4-5,11,26-34,36-38H2,1-3H3,(H,61,68)/t43-,53-/m1/s1.

What are the key properties of pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate?

pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate has a molecular weight of 1144.80 g/mol, XLogP of 9.47, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 138705531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).