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]-methylamino]acetic acid

C51H57ClF3N5O10S3 — CID 138705512

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]-methylamino]acetic 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]-methylamino]acetic acid (PubChem CID 138705512) has the molecular formula C51H57ClF3N5O10S3 and a molecular weight of 1088.69 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]-methylamino]acetic 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]-methylamino]acetic acid
• PubChem CID: 138705512
• Molecular Formula: C51H57ClF3N5O10S3
• Molecular Weight: 1088.69 g/mol
• Exact Mass: 1087.29
• 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]-methylamino]acetic 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)CN(C)CC(=O)O
• InChI: InChI=1S/C51H57ClF3N5O10S3/c1-58(29-30-70-48(63)33-59(2)32-47(61)62)26-8-9-39(34-71-41-10-4-3-5-11-41)56-45-23-22-42(31-46(45)72(66,67)51(53,54)55)73(68,69)57-50(65)37-16-20-40(21-17-37)60-27-24-36(25-28-60)49(64)44-13-7-6-12-43(44)35-14-18-38(52)19-15-35/h3-7,10-23,31,36,39,49,56,64H,8-9,24-30,32-34H2,1-2H3,(H,57,65)(H,61,62)/t39-,49-/m1/s1
• InChIKey: VHQJYOVSMRFERR-JXEGDCPISA-N
• XLogP: 8.21
• TPSA: 202.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.69
LogP ≤ 5	8.21
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]-methylamino]acetic 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]-methylamino]acetic acid (CID 138705512) 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]-methylamino]acetic 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]-methylamino]acetic 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]-methylamino]acetic 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)CN(C)CC(=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]-methylamino]acetic acid?

The InChIKey is VHQJYOVSMRFERR-JXEGDCPISA-N. The full InChI is InChI=1S/C51H57ClF3N5O10S3/c1-58(29-30-70-48(63)33-59(2)32-47(61)62)26-8-9-39(34-71-41-10-4-3-5-11-41)56-45-23-22-42(31-46(45)72(66,67)51(53,54)55)73(68,69)57-50(65)37-16-20-40(21-17-37)60-27-24-36(25-28-60)49(64)44-13-7-6-12-43(44)35-14-18-38(52)19-15-35/h3-7,10-23,31,36,39,49,56,64H,8-9,24-30,32-34H2,1-2H3,(H,57,65)(H,61,62)/t39-,49-/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]-methylamino]acetic 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]-methylamino]acetic acid has a molecular weight of 1088.69 g/mol, XLogP of 8.21, 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]-methylamino]acetic acid is sourced from PubChem (CID 138705512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).