[3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid

C32H34F6N8O6 — CID 90217557

About [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid

[3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 90217557) has the molecular formula C32H34F6N8O6 and a molecular weight of 740.66 g/mol. Its IUPAC name is [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid
• PubChem CID: 90217557
• Molecular Formula: C32H34F6N8O6
• Molecular Weight: 740.66 g/mol
• Exact Mass: 740.25
• IUPAC Name: [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid
• SMILES: NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)O)cc(C(F)(F)F)c3)cc2)c1O[C@@H]1CCNC1
• InChI: InChI=1S/C32H34F6N8O6/c33-31(34,35)17-11-20(44-30(49)50)15-23(12-17)51-21-6-4-19(5-7-21)43-29(48)46-25-14-18(32(36,37)38)13-24(27(25)52-22-8-10-41-16-22)45-26(47)3-1-2-9-42-28(39)40/h4-7,11-15,22,41,44H,1-3,8-10,16H2,(H,45,47)(H,49,50)(H4,39,40,42)(H2,43,46,48)/t22-/m1/s1
• InChIKey: KKTQAFNRMBITII-JOCHJYFZSA-N
• XLogP: 6.37
• TPSA: 214.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.66
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid?

The IUPAC name of [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid (CID 90217557) is [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid.

What is the SMILES notation for [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid?

The canonical SMILES for [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid is NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)O)cc(C(F)(F)F)c3)cc2)c1O[C@@H]1CCNC1.

What is the InChIKey of [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid?

The InChIKey is KKTQAFNRMBITII-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H34F6N8O6/c33-31(34,35)17-11-20(44-30(49)50)15-23(12-17)51-21-6-4-19(5-7-21)43-29(48)46-25-14-18(32(36,37)38)13-24(27(25)52-22-8-10-41-16-22)45-26(47)3-1-2-9-42-28(39)40/h4-7,11-15,22,41,44H,1-3,8-10,16H2,(H,45,47)(H,49,50)(H4,39,40,42)(H2,43,46,48)/t22-/m1/s1.

What are the key properties of [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid?

[3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 740.66 g/mol, XLogP of 6.37, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 90217557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).