4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

C157H206Cl3N17O11S3 — CID 164967932

About 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 164967932) has the molecular formula C157H206Cl3N17O11S3 and a molecular weight of 2710.04 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

• Compound Name: 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
• PubChem CID: 164967932
• Molecular Formula: C157H206Cl3N17O11S3
• Molecular Weight: 2710.04 g/mol
• Exact Mass: 2706.43
• IUPAC Name: 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
• SMILES: CCC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NCc4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(C)c4)cc3)CC2)C1.CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CNC(=O)OC(C)(C)C)C3)CC2)cc1.Cc1cc(CN)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.Cc1cc(CNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(CNC(=O)OC(C)(C)C)C4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C53H69ClN6O4S.C49H62ClN5O2S.C33H44ClN3O4.C22H31N3OS/c1-39-33-40(11-20-49(39)57-45(22-24-58-29-31-63-32-30-58)37-65-47-9-7-6-8-10-47)35-55-50(61)42-14-18-46(19-15-42)60-27-25-59(26-28-60)36-43-34-53(5,38-56-51(62)64-52(2,3)4)23-21-48(43)41-12-16-44(54)17-13-41;1-4-49(3)22-20-46(39-11-15-42(50)16-12-39)41(33-49)35-54-24-26-55(27-25-54)44-17-13-40(14-18-44)48(56)51-34-38-10-19-47(37(2)32-38)52-43(21-23-53-28-30-57-31-29-53)36-58-45-8-6-5-7-9-45;1-6-40-30(38)25-9-13-28(14-10-25)37-19-17-36(18-20-37)22-26-21-33(5,23-35-31(39)41-32(2,3)4)16-15-29(26)24-7-11-27(34)12-8-24;1-18-15-19(16-23)7-8-22(18)24-20(9-10-25-11-13-26-14-12-25)17-27-21-5-3-2-4-6-21/h6-20,33,45,57H,21-32,34-38H2,1-5H3,(H,55,61)(H,56,62);5-19,32,43,52H,4,20-31,33-36H2,1-3H3,(H,51,56);7-14H,6,15-23H2,1-5H3,(H,35,39);2-8,15,20,24H,9-14,16-17,23H2,1H3/t45-,53?;43-,49?;;20-/m11.1/s1
• InChIKey: CSMHJYDWOGSMML-XVHKEJDPSA-N
• XLogP: 30.77
• TPSA: 280.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 50
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2710.04
LogP ≤ 5	30.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?

The IUPAC name of 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (CID 164967932) is 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.

What is the SMILES notation for 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?

The canonical SMILES for 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is CCC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NCc4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(C)c4)cc3)CC2)C1.CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CNC(=O)OC(C)(C)C)C3)CC2)cc1.Cc1cc(CN)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.Cc1cc(CNC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(CNC(=O)OC(C)(C)C)C4)CC3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.

What is the InChIKey of 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?

The InChIKey is CSMHJYDWOGSMML-XVHKEJDPSA-N. The full InChI is InChI=1S/C53H69ClN6O4S.C49H62ClN5O2S.C33H44ClN3O4.C22H31N3OS/c1-39-33-40(11-20-49(39)57-45(22-24-58-29-31-63-32-30-58)37-65-47-9-7-6-8-10-47)35-55-50(61)42-14-18-46(19-15-42)60-27-25-59(26-28-60)36-43-34-53(5,38-56-51(62)64-52(2,3)4)23-21-48(43)41-12-16-44(54)17-13-41;1-4-49(3)22-20-46(39-11-15-42(50)16-12-39)41(33-49)35-54-24-26-55(27-25-54)44-17-13-40(14-18-44)48(56)51-34-38-10-19-47(37(2)32-38)52-43(21-23-53-28-30-57-31-29-53)36-58-45-8-6-5-7-9-45;1-6-40-30(38)25-9-13-28(14-10-25)37-19-17-36(18-20-37)22-26-21-33(5,23-35-31(39)41-32(2,3)4)16-15-29(26)24-7-11-27(34)12-8-24;1-18-15-19(16-23)7-8-22(18)24-20(9-10-25-11-13-26-14-12-25)17-27-21-5-3-2-4-6-21/h6-20,33,45,57H,21-32,34-38H2,1-5H3,(H,55,61)(H,56,62);5-19,32,43,52H,4,20-31,33-36H2,1-3H3,(H,51,56);7-14H,6,15-23H2,1-5H3,(H,35,39);2-8,15,20,24H,9-14,16-17,23H2,1H3/t45-,53?;43-,49?;;20-/m11.1/s1.

What are the key properties of 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?

4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 2710.04 g/mol, XLogP of 30.77, 50 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 164967932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).