(2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C78H94ClF3N10O10S4 — CID 167494942

About (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167494942) has the molecular formula C78H94ClF3N10O10S4 and a molecular weight of 1552.38 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167494942
• Molecular Formula: C78H94ClF3N10O10S4
• Molecular Weight: 1552.38 g/mol
• Exact Mass: 1550.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2C[C@H]3C[C@@H]2CN3CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC6(CC6)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)C(C)(C)C)cc1
• InChI: InChI=1S/C78H94ClF3N10O10S4/c1-50(52-16-18-54(19-17-52)71-51(2)83-49-104-71)84-74(97)67-41-62(93)47-92(67)75(98)72(76(3,4)5)86-69(94)14-10-7-11-15-70(95)91-46-60-40-61(91)45-90(60)35-31-58(48-103-63-12-8-6-9-13-63)85-66-29-28-64(42-68(66)105(99,100)78(80,81)82)106(101,102)87-73(96)55-22-26-59(27-23-55)89-38-36-88(37-39-89)44-56-43-77(33-34-77)32-30-65(56)53-20-24-57(79)25-21-53/h6,8-9,12-13,16-29,42,49-50,58,60-62,67,72,85,93H,7,10-11,14-15,30-41,43-48H2,1-5H3,(H,84,97)(H,86,94)(H,87,96)/t50-,58+,60+,61+,62+,67-,72+/m0/s1
• InChIKey: XVZOHVSYFHLELI-KFSKGNPLSA-N
• XLogP: 12.29
• TPSA: 251.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.38
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167494942) is (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2C[C@H]3C[C@@H]2CN3CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC6(CC6)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XVZOHVSYFHLELI-KFSKGNPLSA-N. The full InChI is InChI=1S/C78H94ClF3N10O10S4/c1-50(52-16-18-54(19-17-52)71-51(2)83-49-104-71)84-74(97)67-41-62(93)47-92(67)75(98)72(76(3,4)5)86-69(94)14-10-7-11-15-70(95)91-46-60-40-61(91)45-90(60)35-31-58(48-103-63-12-8-6-9-13-63)85-66-29-28-64(42-68(66)105(99,100)78(80,81)82)106(101,102)87-73(96)55-22-26-59(27-23-55)89-38-36-88(37-39-89)44-56-43-77(33-34-77)32-30-65(56)53-20-24-57(79)25-21-53/h6,8-9,12-13,16-29,42,49-50,58,60-62,67,72,85,93H,7,10-11,14-15,30-41,43-48H2,1-5H3,(H,84,97)(H,86,94)(H,87,96)/t50-,58+,60+,61+,62+,67-,72+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1552.38 g/mol, XLogP of 12.29, 28 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[7-[(1R,4R)-5-[(3R)-3-[4-[[4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167494942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).