3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

C81H102ClF3N10O10S4 — CID 172546451

About 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (PubChem CID 172546451) has the molecular formula C81H102ClF3N10O10S4 and a molecular weight of 1596.48 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• PubChem CID: 172546451
• Molecular Formula: C81H102ClF3N10O10S4
• Molecular Weight: 1596.48 g/mol
• Exact Mass: 1594.63
• IUPAC Name: 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc5c(c4)CCC4CN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CCN54)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C81H102ClF3N10O10S4/c1-53(55-20-22-57(23-21-55)74-54(2)86-52-107-74)87-77(100)70-45-64(96)50-95(70)78(101)75(79(3,4)5)89-72(97)18-14-9-8-10-15-19-73(98)93-41-38-91(39-42-93)37-35-62(51-106-65-16-12-11-13-17-65)88-68-32-31-66(46-71(68)108(102,103)81(83,84)85)109(104,105)90-76(99)59-27-33-69-58(44-59)26-30-63-49-92(40-43-94(63)69)48-60-47-80(6,7)36-34-67(60)56-24-28-61(82)29-25-56/h11-13,16-17,20-25,27-29,31-33,44,46,52-53,62-64,70,75,88,96H,8-10,14-15,18-19,26,30,34-43,45,47-51H2,1-7H3,(H,87,100)(H,89,97)(H,90,99)/t53-,62+,63?,64+,70-,75+/m0/s1
• InChIKey: QDIANMYFMWBVJB-YFAPPZPGSA-N
• XLogP: 13.49
• TPSA: 251.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.48
LogP ≤ 5	13.49
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 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The IUPAC name of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (CID 172546451) is 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

What is the SMILES notation for 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The canonical SMILES for 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc5c(c4)CCC4CN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CCN54)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1.

What is the InChIKey of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The InChIKey is QDIANMYFMWBVJB-YFAPPZPGSA-N. The full InChI is InChI=1S/C81H102ClF3N10O10S4/c1-53(55-20-22-57(23-21-55)74-54(2)86-52-107-74)87-77(100)70-45-64(96)50-95(70)78(101)75(79(3,4)5)89-72(97)18-14-9-8-10-15-19-73(98)93-41-38-91(39-42-93)37-35-62(51-106-65-16-12-11-13-17-65)88-68-32-31-66(46-71(68)108(102,103)81(83,84)85)109(104,105)90-76(99)59-27-33-69-58(44-59)26-30-63-49-92(40-43-94(63)69)48-60-47-80(6,7)36-34-67(60)56-24-28-61(82)29-25-56/h11-13,16-17,20-25,27-29,31-33,44,46,52-53,62-64,70,75,88,96H,8-10,14-15,18-19,26,30,34-43,45,47-51H2,1-7H3,(H,87,100)(H,89,97)(H,90,99)/t53-,62+,63?,64+,70-,75+/m0/s1.

What are the key properties of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide has a molecular weight of 1596.48 g/mol, XLogP of 13.49, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is sourced from PubChem (CID 172546451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).