2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate

C30H39F6N3O8S — CID 162600662

About 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate

2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate (PubChem CID 162600662) has the molecular formula C30H39F6N3O8S and a molecular weight of 715.71 g/mol. Its IUPAC name is 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate
• PubChem CID: 162600662
• Molecular Formula: C30H39F6N3O8S
• Molecular Weight: 715.71 g/mol
• Exact Mass: 715.24
• IUPAC Name: 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate
• SMILES: CC(C)(C)OC(=O)NCCCCCNC(O)c1cccc(S(=O)(=O)OCCOCCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C30H39F6N3O8S/c1-28(2,3)47-27(42)39-11-6-4-5-10-37-25(40)20-8-7-9-24(18-20)48(43,44)46-15-14-45-13-12-38-26(41)21-16-22(29(31,32)33)19-23(17-21)30(34,35)36/h7-9,16-19,25,37,40H,4-6,10-15H2,1-3H3,(H,38,41)(H,39,42)
• InChIKey: KFCZMSOZZUUZQY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate?

The IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate (CID 162600662) is 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate.

What is the SMILES notation for 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate?

The canonical SMILES for 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate is CC(C)(C)OC(=O)NCCCCCNC(O)c1cccc(S(=O)(=O)OCCOCCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate?

The InChIKey is KFCZMSOZZUUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F6N3O8S/c1-28(2,3)47-27(42)39-11-6-4-5-10-37-25(40)20-8-7-9-24(18-20)48(43,44)46-15-14-45-13-12-38-26(41)21-16-22(29(31,32)33)19-23(17-21)30(34,35)36/h7-9,16-19,25,37,40H,4-6,10-15H2,1-3H3,(H,38,41)(H,39,42).

What are the key properties of 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate?

2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate has a molecular weight of 715.71 g/mol, XLogP of 5.15, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethoxy]ethyl 3-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]methyl]benzenesulfonate is sourced from PubChem (CID 162600662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).