N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide

C43H54F6IN13O6 — CID 162586950

About N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide

N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide (PubChem CID 162586950) has the molecular formula C43H54F6IN13O6 and a molecular weight of 1089.88 g/mol. Its IUPAC name is N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide.

Molecular Properties

• Compound Name: N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide
• PubChem CID: 162586950
• Molecular Formula: C43H54F6IN13O6
• Molecular Weight: 1089.88 g/mol
• Exact Mass: 1089.33
• IUPAC Name: N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide
• SMILES: NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(NCC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCC/N=C(/N)I)c3OC3CCNC3)cc2)c1OC1CCNC1
• InChI: InChI=1S/C43H54F6IN13O6/c44-42(45,46)24-17-30(60-34(64)5-1-3-13-56-39(50)51)37(68-28-11-15-54-21-28)32(19-24)62-36(66)23-58-26-7-9-27(10-8-26)59-41(67)63-33-20-25(43(47,48)49)18-31(38(33)69-29-12-16-55-22-29)61-35(65)6-2-4-14-57-40(52)53/h7-10,17-20,28-29,54-55,58H,1-6,11-16,21-23H2,(H2,51,56)(H,60,64)(H,61,65)(H,62,66)(H4,52,53,57)(H2,59,63,67)
• InChIKey: GQBUPKMHXYIESQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 285.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.88
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide?

The IUPAC name of N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide (CID 162586950) is N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide.

What is the SMILES notation for N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide?

The canonical SMILES for N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide is NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc(NCC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCC/N=C(/N)I)c3OC3CCNC3)cc2)c1OC1CCNC1.

What is the InChIKey of N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide?

The InChIKey is GQBUPKMHXYIESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54F6IN13O6/c44-42(45,46)24-17-30(60-34(64)5-1-3-13-56-39(50)51)37(68-28-11-15-54-21-28)32(19-24)62-36(66)23-58-26-7-9-27(10-8-26)59-41(67)63-33-20-25(43(47,48)49)18-31(38(33)69-29-12-16-55-22-29)61-35(65)6-2-4-14-57-40(52)53/h7-10,17-20,28-29,54-55,58H,1-6,11-16,21-23H2,(H2,51,56)(H,60,64)(H,61,65)(H,62,66)(H4,52,53,57)(H2,59,63,67).

What are the key properties of N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide?

N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide has a molecular weight of 1089.88 g/mol, XLogP of 6.14, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide is sourced from PubChem (CID 162586950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).