4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C50H67ClF3N6O8PS3 — CID 166723989

About 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 166723989) has the molecular formula C50H67ClF3N6O8PS3 and a molecular weight of 1099.74 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 166723989
• Molecular Formula: C50H67ClF3N6O8PS3
• Molecular Weight: 1099.74 g/mol
• Exact Mass: 1098.36
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CC(C)OP(=O)(CNCCNCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)cc2)cc1S(=O)(=O)C(F)(F)F)OC(C)C
• InChI: InChI=1S/C50H67ClF3N6O8PS3/c1-35(2)67-69(62,68-36(3)4)34-57-27-26-55-25-23-42(33-70-43-10-8-7-9-11-43)59-46-21-20-44(30-47(46)71(63,64)50(52,53)54)72(65,66)60-48(61)38-14-18-41(19-15-38)58-29-28-56-32-39-31-49(5,6)24-22-45(39)37-12-16-40(51)17-13-37/h7-21,30,35-36,42,55-59H,22-29,31-34H2,1-6H3,(H,60,61)/t42-/m1/s1
• InChIKey: LNTALYJIAMTNNO-HUESYALOSA-N
• XLogP: 10.56
• TPSA: 193.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.74
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 166723989) is 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CC(C)OP(=O)(CNCCNCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)cc2)cc1S(=O)(=O)C(F)(F)F)OC(C)C.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is LNTALYJIAMTNNO-HUESYALOSA-N. The full InChI is InChI=1S/C50H67ClF3N6O8PS3/c1-35(2)67-69(62,68-36(3)4)34-57-27-26-55-25-23-42(33-70-43-10-8-7-9-11-43)59-46-21-20-44(30-47(46)71(63,64)50(52,53)54)72(65,66)60-48(61)38-14-18-41(19-15-38)58-29-28-56-32-39-31-49(5,6)24-22-45(39)37-12-16-40(51)17-13-37/h7-21,30,35-36,42,55-59H,22-29,31-34H2,1-6H3,(H,60,61)/t42-/m1/s1.

What are the key properties of 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1099.74 g/mol, XLogP of 10.56, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-[2-[di(propan-2-yloxy)phosphorylmethylamino]ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 166723989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).