4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine

C56H83FN10O8 — CID 170765954

About 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine

4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine (PubChem CID 170765954) has the molecular formula C56H83FN10O8 and a molecular weight of 1043.34 g/mol. Its IUPAC name is 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine.

Molecular Properties

• Compound Name: 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine
• PubChem CID: 170765954
• Molecular Formula: C56H83FN10O8
• Molecular Weight: 1043.34 g/mol
• Exact Mass: 1042.64
• IUPAC Name: 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine
• SMILES: C=O.CCCCC(=O)NN(C)Cc1c(C=O)cccc1NC(=O)CCCOCCOCCOCCCCCCOc1cccc([C@@H](C)N(F)c2cccc(/C(N)=N/Cc3ccncc3)c2)c1.NC1CCNCC1.[H]N=C
• InChI: InChI=1S/C49H66FN7O7.C5H12N2.CH3N.CH2O/c1-4-5-20-48(60)55-56(3)36-45-42(37-58)16-12-19-46(45)54-47(59)21-13-27-62-30-32-63-31-29-61-26-8-6-7-9-28-64-44-18-11-14-40(34-44)38(2)57(50)43-17-10-15-41(33-43)49(51)53-35-39-22-24-52-25-23-39;6-5-1-3-7-4-2-5;2*1-2/h10-12,14-19,22-25,33-34,37-38H,4-9,13,20-21,26-32,35-36H2,1-3H3,(H2,51,53)(H,54,59)(H,55,60);5,7H,1-4,6H2;2H,1H2;1H2/t38-;;;/m1.../s1
• InChIKey: DNXUKNYWWIBLOJ-VKZSUDIWSA-N
• XLogP: 8.09
• TPSA: 248.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1043.34
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine?

The IUPAC name of 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine (CID 170765954) is 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine.

What is the SMILES notation for 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine?

The canonical SMILES for 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine is C=O.CCCCC(=O)NN(C)Cc1c(C=O)cccc1NC(=O)CCCOCCOCCOCCCCCCOc1cccc([C@@H](C)N(F)c2cccc(/C(N)=N/Cc3ccncc3)c2)c1.NC1CCNCC1.[H]N=C.

What is the InChIKey of 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine?

The InChIKey is DNXUKNYWWIBLOJ-VKZSUDIWSA-N. The full InChI is InChI=1S/C49H66FN7O7.C5H12N2.CH3N.CH2O/c1-4-5-20-48(60)55-56(3)36-45-42(37-58)16-12-19-46(45)54-47(59)21-13-27-62-30-32-63-31-29-61-26-8-6-7-9-28-64-44-18-11-14-40(34-44)38(2)57(50)43-17-10-15-41(33-43)49(51)53-35-39-22-24-52-25-23-39;6-5-1-3-7-4-2-5;2*1-2/h10-12,14-19,22-25,33-34,37-38H,4-9,13,20-21,26-32,35-36H2,1-3H3,(H2,51,53)(H,54,59)(H,55,60);5,7H,1-4,6H2;2H,1H2;1H2/t38-;;;/m1.../s1.

What are the key properties of 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine?

4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine has a molecular weight of 1043.34 g/mol, XLogP of 8.09, 32 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine is sourced from PubChem (CID 170765954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).