3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[7-[[(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]-7-oxoheptanoyl]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

C79H98ClF3N10O10S4 — CID 175621525

About 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[7-[[(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]-7-oxoheptanoyl]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-[7-[[(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]-7-oxoheptanoyl]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 175621525) has the molecular formula C79H98ClF3N10O10S4 and a molecular weight of 1568.43 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[7-[[(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]-7-oxoheptanoyl]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-[7-[[(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]-7-oxoheptanoyl]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: 175621525
• Molecular Formula: C79H98ClF3N10O10S4
• Molecular Weight: 1568.43 g/mol
• Exact Mass: 1566.60
• IUPAC Name: 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[7-[[(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]-7-oxoheptanoyl]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)CCCCCC(=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/C79H98ClF3N10O10S4/c1-51(53-18-20-55(21-19-53)72-52(2)84-50-105-72)85-75(98)68-43-62(94)48-93(68)76(99)73(77(3,4)5)87-70(95)16-12-9-13-17-71(96)91-39-36-89(37-40-91)35-33-60(49-104-63-14-10-8-11-15-63)86-66-30-29-64(44-69(66)106(100,101)79(81,82)83)107(102,103)88-74(97)57-25-31-67-56(42-57)24-28-61-47-90(38-41-92(61)67)46-58-45-78(6,7)34-32-65(58)54-22-26-59(80)27-23-54/h8,10-11,14-15,18-23,25-27,29-31,42,44,50-51,60-62,68,73,86,94H,9,12-13,16-17,24,28,32-41,43,45-49H2,1-7H3,(H,85,98)(H,87,95)(H,88,97)/t51-,60+,61?,62+,68-,73+/m0/s1
• InChIKey: VTHBPMXEWGPRIO-DXYOPVNSSA-N
• XLogP: 12.71
• TPSA: 251.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.43
LogP ≤ 5	12.71
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-[7-[[(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]-7-oxoheptanoyl]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-[7-[[(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]-7-oxoheptanoyl]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 175621525) is 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[7-[[(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]-7-oxoheptanoyl]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-[7-[[(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]-7-oxoheptanoyl]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-[7-[[(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]-7-oxoheptanoyl]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)CCCCCC(=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-[7-[[(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]-7-oxoheptanoyl]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 VTHBPMXEWGPRIO-DXYOPVNSSA-N. The full InChI is InChI=1S/C79H98ClF3N10O10S4/c1-51(53-18-20-55(21-19-53)72-52(2)84-50-105-72)85-75(98)68-43-62(94)48-93(68)76(99)73(77(3,4)5)87-70(95)16-12-9-13-17-71(96)91-39-36-89(37-40-91)35-33-60(49-104-63-14-10-8-11-15-63)86-66-30-29-64(44-69(66)106(100,101)79(81,82)83)107(102,103)88-74(97)57-25-31-67-56(42-57)24-28-61-47-90(38-41-92(61)67)46-58-45-78(6,7)34-32-65(58)54-22-26-59(80)27-23-54/h8,10-11,14-15,18-23,25-27,29-31,42,44,50-51,60-62,68,73,86,94H,9,12-13,16-17,24,28,32-41,43,45-49H2,1-7H3,(H,85,98)(H,87,95)(H,88,97)/t51-,60+,61?,62+,68-,73+/m0/s1.

What are the key properties of 3-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-N-[4-[[(2R)-4-[4-[7-[[(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]-7-oxoheptanoyl]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-[7-[[(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]-7-oxoheptanoyl]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 1568.43 g/mol, XLogP of 12.71, 27 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-[7-[[(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]-7-oxoheptanoyl]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 175621525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).