1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C120H145Cl2N13O12S4 — CID 158943194

About 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 158943194) has the molecular formula C120H145Cl2N13O12S4 and a molecular weight of 2160.73 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 158943194
• Molecular Formula: C120H145Cl2N13O12S4
• Molecular Weight: 2160.73 g/mol
• Exact Mass: 2157.94
• IUPAC Name: 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• SMILES: CC(=O)C1CCC(N)CC1.CCn1c(C)c(C(=O)CC2CCC(C(=O)O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C60H71ClN6O6S2.C52H59ClN6O5S2.C8H15NO/c1-4-67-42(3)57(56(69)38-43-13-15-45(16-14-43)60(70)71)58(59(67)44-17-19-47(61)20-18-44)46-9-8-10-51(39-46)66-35-33-65(34-36-66)50-23-21-48(22-24-50)63-75(72,73)54-25-26-55(41(2)37-54)62-49(40-74-53-11-6-5-7-12-53)27-30-64-31-28-52(68)29-32-64;1-4-59-37(3)49(52(61)62)50(51(59)38-13-15-40(53)16-14-38)39-9-8-10-44(34-39)58-31-29-57(30-32-58)43-19-17-41(18-20-43)55-66(63,64)47-21-22-48(36(2)33-47)54-42(35-65-46-11-6-5-7-12-46)23-26-56-27-24-45(60)25-28-56;1-6(10)7-2-4-8(9)5-3-7/h5-12,17-26,37,39,43,45,49,52,62-63,68H,4,13-16,27-36,38,40H2,1-3H3,(H,70,71);5-22,33-34,42,45,54-55,60H,4,23-32,35H2,1-3H3,(H,61,62);7-8H,2-5,9H2,1H3/t43?,45?,49-;42-;/m11./s1
• InChIKey: JKMWNYSWILPPCY-LEMPGXKSSA-N
• XLogP: 23.57
• TPSA: 320.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2160.73
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_O(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 158943194) is 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is CC(=O)C1CCC(N)CC1.CCn1c(C)c(C(=O)CC2CCC(C(=O)O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The InChIKey is JKMWNYSWILPPCY-LEMPGXKSSA-N. The full InChI is InChI=1S/C60H71ClN6O6S2.C52H59ClN6O5S2.C8H15NO/c1-4-67-42(3)57(56(69)38-43-13-15-45(16-14-43)60(70)71)58(59(67)44-17-19-47(61)20-18-44)46-9-8-10-51(39-46)66-35-33-65(34-36-66)50-23-21-48(22-24-50)63-75(72,73)54-25-26-55(41(2)37-54)62-49(40-74-53-11-6-5-7-12-53)27-30-64-31-28-52(68)29-32-64;1-4-59-37(3)49(52(61)62)50(51(59)38-13-15-40(53)16-14-38)39-9-8-10-44(34-39)58-31-29-57(30-32-58)43-19-17-41(18-20-43)55-66(63,64)47-21-22-48(36(2)33-47)54-42(35-65-46-11-6-5-7-12-46)23-26-56-27-24-45(60)25-28-56;1-6(10)7-2-4-8(9)5-3-7/h5-12,17-26,37,39,43,45,49,52,62-63,68H,4,13-16,27-36,38,40H2,1-3H3,(H,70,71);5-22,33-34,42,45,54-55,60H,4,23-32,35H2,1-3H3,(H,61,62);7-8H,2-5,9H2,1H3/t43?,45?,49-;42-;/m11./s1.

What are the key properties of 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 2160.73 g/mol, XLogP of 23.57, 38 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminocyclohexyl)ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;4-[2-[5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrol-3-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158943194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).