N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide

C139H151Cl3N20O16S3 — CID 159604261

About N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide

N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide (PubChem CID 159604261) has the molecular formula C139H151Cl3N20O16S3 and a molecular weight of 2560.42 g/mol. Its IUPAC name is N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide
• PubChem CID: 159604261
• Molecular Formula: C139H151Cl3N20O16S3
• Molecular Weight: 2560.42 g/mol
• Exact Mass: 2556.98
• IUPAC Name: N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide
• SMILES: CNC(=O)C(NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1.NC(=O)C(NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1.O=C(NC(C(=O)O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C47H52ClN7O5S.C46H50ClN7O5S.C46H49ClN6O6S/c1-49-47(57)45(36-15-20-43(44(31-36)55(58)59)50-39(21-22-52-27-29-60-30-28-52)33-61-41-8-3-2-4-9-41)51-46(56)35-13-18-40(19-14-35)54-25-23-53(24-26-54)32-37-7-5-6-10-42(37)34-11-16-38(48)17-12-34;47-37-15-10-33(11-16-37)41-9-5-4-6-36(41)31-52-22-24-53(25-23-52)39-17-12-34(13-18-39)46(56)50-44(45(48)55)35-14-19-42(43(30-35)54(57)58)49-38(20-21-51-26-28-59-29-27-51)32-60-40-7-2-1-3-8-40;47-37-15-10-33(11-16-37)41-9-5-4-6-36(41)31-51-22-24-52(25-23-51)39-17-12-34(13-18-39)45(54)49-44(46(55)56)35-14-19-42(43(30-35)53(57)58)48-38(20-21-50-26-28-59-29-27-50)32-60-40-7-2-1-3-8-40/h2-20,31,39,45,50H,21-30,32-33H2,1H3,(H,49,57)(H,51,56);1-19,30,38,44,49H,20-29,31-32H2,(H2,48,55)(H,50,56);1-19,30,38,44,48H,20-29,31-32H2,(H,49,54)(H,55,56)/t39-,45?;2*38-,44?/m111/s1
• InChIKey: MLWIFQJLXLSDCO-MQFLZKRRSA-N
• XLogP: 23.33
• TPSA: 419.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 51
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2560.42
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide?

The IUPAC name of N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide (CID 159604261) is N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide is CNC(=O)C(NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1.NC(=O)C(NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1.O=C(NC(C(=O)O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide?

The InChIKey is MLWIFQJLXLSDCO-MQFLZKRRSA-N. The full InChI is InChI=1S/C47H52ClN7O5S.C46H50ClN7O5S.C46H49ClN6O6S/c1-49-47(57)45(36-15-20-43(44(31-36)55(58)59)50-39(21-22-52-27-29-60-30-28-52)33-61-41-8-3-2-4-9-41)51-46(56)35-13-18-40(19-14-35)54-25-23-53(24-26-54)32-37-7-5-6-10-42(37)34-11-16-38(48)17-12-34;47-37-15-10-33(11-16-37)41-9-5-4-6-36(41)31-52-22-24-53(25-23-52)39-17-12-34(13-18-39)46(56)50-44(45(48)55)35-14-19-42(43(30-35)54(57)58)49-38(20-21-51-26-28-59-29-27-51)32-60-40-7-2-1-3-8-40;47-37-15-10-33(11-16-37)41-9-5-4-6-36(41)31-51-22-24-52(25-23-51)39-17-12-34(13-18-39)45(54)49-44(46(55)56)35-14-19-42(43(30-35)53(57)58)48-38(20-21-50-26-28-59-29-27-50)32-60-40-7-2-1-3-8-40/h2-20,31,39,45,50H,21-30,32-33H2,1H3,(H,49,57)(H,51,56);1-19,30,38,44,49H,20-29,31-32H2,(H2,48,55)(H,50,56);1-19,30,38,44,48H,20-29,31-32H2,(H,49,54)(H,55,56)/t39-,45?;2*38-,44?/m111/s1.

What are the key properties of N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide?

N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide has a molecular weight of 2560.42 g/mol, XLogP of 23.33, 51 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide;2-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]amino]-2-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]acetic acid;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[2-(methylamino)-1-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 159604261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).