methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate

C49H60ClN6O8PS — CID 153286587

About methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate

methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate (PubChem CID 153286587) has the molecular formula C49H60ClN6O8PS and a molecular weight of 959.55 g/mol. Its IUPAC name is methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate
• PubChem CID: 153286587
• Molecular Formula: C49H60ClN6O8PS
• Molecular Weight: 959.55 g/mol
• Exact Mass: 958.36
• IUPAC Name: methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate
• SMILES: COC(=O)COP(=O)(NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C49H60ClN6O8PS/c1-49(2)21-19-44(36-9-13-39(50)14-10-36)38(32-49)33-54-23-25-55(26-24-54)41-15-11-37(12-16-41)48(58)52-65(61,64-34-47(57)62-3)42-17-18-45(46(31-42)56(59)60)51-40(20-22-53-27-29-63-30-28-53)35-66-43-7-5-4-6-8-43/h4-18,31,40,51H,19-30,32-35H2,1-3H3,(H,52,58,61)/t40-,65?/m1/s1
• InChIKey: GNQLDGKKTXHBQP-AJHRHSLPSA-N
• XLogP: 8.77
• TPSA: 155.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.55
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate?

The IUPAC name of methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate (CID 153286587) is methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate.

What is the SMILES notation for methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate?

The canonical SMILES for methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate is COC(=O)COP(=O)(NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate?

The InChIKey is GNQLDGKKTXHBQP-AJHRHSLPSA-N. The full InChI is InChI=1S/C49H60ClN6O8PS/c1-49(2)21-19-44(36-9-13-39(50)14-10-36)38(32-49)33-54-23-25-55(26-24-54)41-15-11-37(12-16-41)48(58)52-65(61,64-34-47(57)62-3)42-17-18-45(46(31-42)56(59)60)51-40(20-22-53-27-29-63-30-28-53)35-66-43-7-5-4-6-8-43/h4-18,31,40,51H,19-30,32-35H2,1-3H3,(H,52,58,61)/t40-,65?/m1/s1.

What are the key properties of methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate?

methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate has a molecular weight of 959.55 g/mol, XLogP of 8.77, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]amino]-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]oxyacetate is sourced from PubChem (CID 153286587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).