2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid

C50H57ClF3N5O9S3 — CID 135328998

About 2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid

2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid (PubChem CID 135328998) has the molecular formula C50H57ClF3N5O9S3 and a molecular weight of 1060.68 g/mol. Its IUPAC name is 2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid
• PubChem CID: 135328998
• Molecular Formula: C50H57ClF3N5O9S3
• Molecular Weight: 1060.68 g/mol
• Exact Mass: 1059.30
• IUPAC Name: 2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid
• SMILES: CN(CCOC(=O)CN(C)CC(=O)O)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C50H57ClF3N5O9S3/c1-57(28-29-68-48(62)33-58(2)32-47(60)61)25-24-39(34-69-41-8-4-3-5-9-41)56-45-21-20-42(30-46(45)70(64,65)50(52,53)54)71(66,67)55-31-35-12-18-40(19-13-35)59-26-22-37(23-27-59)49(63)44-11-7-6-10-43(44)36-14-16-38(51)17-15-36/h3-21,30,37,39,49,55-56,63H,22-29,31-34H2,1-2H3,(H,60,61)/t39?,49-/m1/s1
• InChIKey: RMUOCAFVQUVXQY-ZRUABPFASA-N
• XLogP: 8.18
• TPSA: 185.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.68
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid (CID 135328998) is 2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid.

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

The canonical SMILES for 2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid is CN(CCOC(=O)CN(C)CC(=O)O)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid?

The InChIKey is RMUOCAFVQUVXQY-ZRUABPFASA-N. The full InChI is InChI=1S/C50H57ClF3N5O9S3/c1-57(28-29-68-48(62)33-58(2)32-47(60)61)25-24-39(34-69-41-8-4-3-5-9-41)56-45-21-20-42(30-46(45)70(64,65)50(52,53)54)71(66,67)55-31-35-12-18-40(19-13-35)59-26-22-37(23-27-59)49(63)44-11-7-6-10-43(44)36-14-16-38(51)17-15-36/h3-21,30,37,39,49,55-56,63H,22-29,31-34H2,1-2H3,(H,60,61)/t39?,49-/m1/s1.

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

2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 1060.68 g/mol, XLogP of 8.18, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 135328998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).