(2S,4R)-1-[(2S)-2-[7-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C78H101F5N10O10S4 — CID 166492240

About (2S,4R)-1-[(2S)-2-[7-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166492240) has the molecular formula C78H101F5N10O10S4 and a molecular weight of 1561.98 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166492240
• Molecular Formula: C78H101F5N10O10S4
• Molecular Weight: 1561.98 g/mol
• Exact Mass: 1560.65
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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)CCCCCCNC(=O)[C@@H]2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(C78CC(C(F)F)(C7)C8)CC(C)(C)CC6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C78H101F5N10O10S4/c1-50(52-18-20-53(21-19-52)67-51(2)85-49-105-67)86-71(98)64-39-59(94)44-93(64)72(99)68(74(3,4)5)88-66(95)17-13-8-9-14-32-84-69(96)56-29-33-90(43-56)34-30-57(45-104-60-15-11-10-12-16-60)87-63-27-26-61(40-65(63)106(100,101)78(81,82)83)107(102,103)89-70(97)54-22-24-58(25-23-54)92-37-35-91(36-38-92)42-55-28-31-75(6,7)41-62(55)76-46-77(47-76,48-76)73(79)80/h10-12,15-16,18-27,40,49-50,56-57,59,64,68,73,87,94H,8-9,13-14,17,28-39,41-48H2,1-7H3,(H,84,96)(H,86,98)(H,88,95)(H,89,97)/t50-,56+,57+,59+,64-,68+,76?,77?/m0/s1
• InChIKey: RQKMIJHLRHYTOX-GBWOXLRQSA-N
• XLogP: 12.32
• TPSA: 259.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1561.98
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166492240) is (2S,4R)-1-[(2S)-2-[7-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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)CCCCCCNC(=O)[C@@H]2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(C78CC(C(F)F)(C7)C8)CC(C)(C)CC6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RQKMIJHLRHYTOX-GBWOXLRQSA-N. The full InChI is InChI=1S/C78H101F5N10O10S4/c1-50(52-18-20-53(21-19-52)67-51(2)85-49-105-67)86-71(98)64-39-59(94)44-93(64)72(99)68(74(3,4)5)88-66(95)17-13-8-9-14-32-84-69(96)56-29-33-90(43-56)34-30-57(45-104-60-15-11-10-12-16-60)87-63-27-26-61(40-65(63)106(100,101)78(81,82)83)107(102,103)89-70(97)54-22-24-58(25-23-54)92-37-35-91(36-38-92)42-55-28-31-75(6,7)41-62(55)76-46-77(47-76,48-76)73(79)80/h10-12,15-16,18-27,40,49-50,56-57,59,64,68,73,87,94H,8-9,13-14,17,28-39,41-48H2,1-7H3,(H,84,96)(H,86,98)(H,88,95)(H,89,97)/t50-,56+,57+,59+,64-,68+,76?,77?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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 1561.98 g/mol, XLogP of 12.32, 31 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[7-[[(3R)-1-[(3R)-3-[4-[[4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]pyrrolidine-3-carbonyl]amino]heptanoylamino]-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 166492240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).