(2S,4R)-1-[(2S)-2-[[7-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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

C78H95ClF4N10O10S4 — CID 167494947

About (2S,4R)-1-[(2S)-2-[[7-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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 167494947) has the molecular formula C78H95ClF4N10O10S4 and a molecular weight of 1572.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[7-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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: 167494947
• Molecular Formula: C78H95ClF4N10O10S4
• Molecular Weight: 1572.39 g/mol
• Exact Mass: 1570.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[7-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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)cc6F)CCC(C)(C)C5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)C(C)(C)C)cc1
• InChI: InChI=1S/C78H95ClF4N10O10S4/c1-49(51-18-20-52(21-19-51)71-50(2)84-48-105-71)85-74(98)67-40-60(94)46-93(67)75(99)72(76(3,4)5)87-69(95)16-12-9-13-17-70(96)92-45-58-39-59(92)44-91(58)33-31-56(47-104-61-14-10-8-11-15-61)86-66-29-27-62(41-68(66)106(100,101)78(81,82)83)107(102,103)88-73(97)53-22-25-57(26-23-53)90-36-34-89(35-37-90)43-54-42-77(6,7)32-30-63(54)64-28-24-55(79)38-65(64)80/h8,10-11,14-15,18-29,38,41,48-49,56,58-60,67,72,86,94H,9,12-13,16-17,30-37,39-40,42-47H2,1-7H3,(H,85,98)(H,87,95)(H,88,97)/t49-,56+,58-,59-,60+,67-,72+/m0/s1
• InChIKey: XUGRNNBPLTZUJP-ZSINWYDASA-N
• XLogP: 12.68
• TPSA: 251.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.39
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-[[7-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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 167494947) is (2S,4R)-1-[(2S)-2-[[7-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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)cc6F)CCC(C)(C)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-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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 XUGRNNBPLTZUJP-ZSINWYDASA-N. The full InChI is InChI=1S/C78H95ClF4N10O10S4/c1-49(51-18-20-52(21-19-51)71-50(2)84-48-105-71)85-74(98)67-40-60(94)46-93(67)75(99)72(76(3,4)5)87-69(95)16-12-9-13-17-70(96)92-45-58-39-59(92)44-91(58)33-31-56(47-104-61-14-10-8-11-15-61)86-66-29-27-62(41-68(66)106(100,101)78(81,82)83)107(102,103)88-73(97)53-22-25-57(26-23-53)90-36-34-89(35-37-90)43-54-42-77(6,7)32-30-63(54)64-28-24-55(79)38-65(64)80/h8,10-11,14-15,18-29,38,41,48-49,56,58-60,67,72,86,94H,9,12-13,16-17,30-37,39-40,42-47H2,1-7H3,(H,85,98)(H,87,95)(H,88,97)/t49-,56+,58-,59-,60+,67-,72+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[7-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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 1572.39 g/mol, XLogP of 12.68, 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-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-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 167494947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).