(2S,4R)-1-[(2S)-2-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C78H95ClF4N10O10S4 — CID 172546601

About (2S,4R)-1-[(2S)-2-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]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-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172546601) has the molecular formula C78H95ClF4N10O10S4 and a molecular weight of 1588.49 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]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-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 172546601
• Molecular Formula: C78H95ClF4N10O10S4
• Molecular Weight: 1588.49 g/mol
• Exact Mass: 1586.67
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [2H]C1([2H])N(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4C([2H])([2H])C([2H])([2H])N(CC5=C(c6ccc(Cl)cc6F)CCC6(CC6)C5)C([2H])([2H])C4([2H])[2H])cc3)cc2S(=O)(=O)C(F)(F)F)C([2H])([2H])C([2H])([2H])N(C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)C1([2H])[2H]
• InChI: InChI=1S/C78H95ClF4N10O10S4/c1-51(53-17-19-54(20-18-53)71-52(2)84-50-105-71)85-74(98)67-44-60(94)48-93(67)75(99)72(76(3,4)5)87-69(95)15-11-6-7-12-16-70(96)92-41-35-89(36-42-92)34-30-58(49-104-61-13-9-8-10-14-61)86-66-28-26-62(45-68(66)106(100,101)78(81,82)83)107(102,103)88-73(97)55-21-24-59(25-22-55)91-39-37-90(38-40-91)47-56-46-77(32-33-77)31-29-63(56)64-27-23-57(79)43-65(64)80/h8-10,13-14,17-28,43,45,50-51,58,60,67,72,86,94H,6-7,11-12,15-16,29-42,44,46-49H2,1-5H3,(H,85,98)(H,87,95)(H,88,97)/t51-,58+,60+,67-,72+/m0/s1/i35D2,36D2,37D2,38D2,39D2,40D2,41D2,42D2
• InChIKey: XVIIBPTWNLJQRK-QOUGBBDDSA-N
• XLogP: 12.68
• TPSA: 251.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.49
LogP ≤ 5	12.68
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-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]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-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172546601) is (2S,4R)-1-[(2S)-2-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]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-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]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-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [2H]C1([2H])N(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4C([2H])([2H])C([2H])([2H])N(CC5=C(c6ccc(Cl)cc6F)CCC6(CC6)C5)C([2H])([2H])C4([2H])[2H])cc3)cc2S(=O)(=O)C(F)(F)F)C([2H])([2H])C([2H])([2H])N(C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)C1([2H])[2H].

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]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 XVIIBPTWNLJQRK-QOUGBBDDSA-N. The full InChI is InChI=1S/C78H95ClF4N10O10S4/c1-51(53-17-19-54(20-18-53)71-52(2)84-50-105-71)85-74(98)67-44-60(94)48-93(67)75(99)72(76(3,4)5)87-69(95)15-11-6-7-12-16-70(96)92-41-35-89(36-42-92)34-30-58(49-104-61-13-9-8-10-14-61)86-66-28-26-62(45-68(66)106(100,101)78(81,82)83)107(102,103)88-73(97)55-21-24-59(25-22-55)91-39-37-90(38-40-91)47-56-46-77(32-33-77)31-29-63(56)64-27-23-57(79)43-65(64)80/h8-10,13-14,17-28,43,45,50-51,58,60,67,72,86,94H,6-7,11-12,15-16,29-42,44,46-49H2,1-5H3,(H,85,98)(H,87,95)(H,88,97)/t51-,58+,60+,67-,72+/m0/s1/i35D2,36D2,37D2,38D2,39D2,40D2,41D2,42D2.

What are the key properties of (2S,4R)-1-[(2S)-2-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]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-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]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 1588.49 g/mol, XLogP of 12.68, 29 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-[[8-[4-[(3R)-3-[4-[[4-[4-[[6-(4-chloro-2-fluorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-8-oxooctanoyl]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 172546601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).