4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C79H96ClF4N9O10S4 — CID 172546462

About 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 172546462) has the molecular formula C79H96ClF4N9O10S4 and a molecular weight of 1571.40 g/mol. Its IUPAC name is 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 172546462
• Molecular Formula: C79H96ClF4N9O10S4
• Molecular Weight: 1571.40 g/mol
• Exact Mass: 1569.58
• IUPAC Name: 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CC2C(=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/C79H96ClF4N9O10S4/c1-49(51-18-20-52(21-19-51)73-50(2)85-48-105-73)86-76(99)66-41-60(94)40-65(66)72(97)74(77(3,4)5)88-70(95)16-12-9-13-17-71(96)93-46-58-39-59(93)45-92(58)33-31-56(47-104-61-14-10-8-11-15-61)87-68-29-27-62(42-69(68)106(100,101)79(82,83)84)107(102,103)89-75(98)53-22-25-57(26-23-53)91-36-34-90(35-37-91)44-54-43-78(6,7)32-30-63(54)64-28-24-55(80)38-67(64)81/h8,10-11,14-15,18-29,38,42,48-49,56,58-60,65-66,74,87,94H,9,12-13,16-17,30-37,39-41,43-47H2,1-7H3,(H,86,99)(H,88,95)(H,89,98)/t49-,56+,58-,59-,60-,65?,66+,74+/m0/s1
• InChIKey: YXLLLHLHXKSEFA-SEPYYDSZSA-N
• XLogP: 13.67
• TPSA: 247.83 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	1571.40
LogP ≤ 5	13.67
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 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 172546462) is 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CC2C(=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 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is YXLLLHLHXKSEFA-SEPYYDSZSA-N. The full InChI is InChI=1S/C79H96ClF4N9O10S4/c1-49(51-18-20-52(21-19-51)73-50(2)85-48-105-73)86-76(99)66-41-60(94)40-65(66)72(97)74(77(3,4)5)88-70(95)16-12-9-13-17-71(96)93-46-58-39-59(93)45-92(58)33-31-56(47-104-61-14-10-8-11-15-61)87-68-29-27-62(42-69(68)106(100,101)79(82,83)84)107(102,103)89-75(98)53-22-25-57(26-23-53)91-36-34-90(35-37-91)44-54-43-78(6,7)32-30-63(54)64-28-24-55(80)38-67(64)81/h8,10-11,14-15,18-29,38,42,48-49,56,58-60,65-66,74,87,94H,9,12-13,16-17,30-37,39-41,43-47H2,1-7H3,(H,86,99)(H,88,95)(H,89,98)/t49-,56+,58-,59-,60-,65?,66+,74+/m0/s1.

What are the key properties of 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1571.40 g/mol, XLogP of 13.67, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chloro-2-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[(1S,4S)-5-[7-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 172546462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).