4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid

C46H66N6O7 — CID 170006418

About 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid

4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid (PubChem CID 170006418) has the molecular formula C46H66N6O7 and a molecular weight of 815.07 g/mol. Its IUPAC name is 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid
• PubChem CID: 170006418
• Molecular Formula: C46H66N6O7
• Molecular Weight: 815.07 g/mol
• Exact Mass: 814.50
• IUPAC Name: 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid
• SMILES: [H]/N=C(\N=C(/N)C1(Nc2cccc(C(=O)N[C@H](C)c3ccc(OCCCCCCOCCOCCOCCCC(=O)O)cc3)c2)CCN(C)CC1)C1=C/C=C\CC(C)/C=C\1
• InChI: InChI=1S/C46H66N6O7/c1-35-12-6-7-13-38(18-17-35)43(47)50-45(48)46(23-25-52(3)26-24-46)51-40-15-10-14-39(34-40)44(55)49-36(2)37-19-21-41(22-20-37)59-29-9-5-4-8-27-56-30-32-58-33-31-57-28-11-16-42(53)54/h6-7,10,13-15,17-22,34-36,51H,4-5,8-9,11-12,16,23-33H2,1-3H3,(H,49,55)(H,53,54)(H3,47,48,50)/b7-6-,18-17-,38-13+/t35?,36-/m1/s1
• InChIKey: KPMFWZDQFBWLPT-HVXWMPJGSA-N
• XLogP: 7.32
• TPSA: 180.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.07
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid?

The IUPAC name of 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid (CID 170006418) is 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid.

What is the SMILES notation for 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid?

The canonical SMILES for 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid is [H]/N=C(\N=C(/N)C1(Nc2cccc(C(=O)N[C@H](C)c3ccc(OCCCCCCOCCOCCOCCCC(=O)O)cc3)c2)CCN(C)CC1)C1=C/C=C\CC(C)/C=C\1.

What is the InChIKey of 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid?

The InChIKey is KPMFWZDQFBWLPT-HVXWMPJGSA-N. The full InChI is InChI=1S/C46H66N6O7/c1-35-12-6-7-13-38(18-17-35)43(47)50-45(48)46(23-25-52(3)26-24-46)51-40-15-10-14-39(34-40)44(55)49-36(2)37-19-21-41(22-20-37)59-29-9-5-4-8-27-56-30-32-58-33-31-57-28-11-16-42(53)54/h6-7,10,13-15,17-22,34-36,51H,4-5,8-9,11-12,16,23-33H2,1-3H3,(H,49,55)(H,53,54)(H3,47,48,50)/b7-6-,18-17-,38-13+/t35?,36-/m1/s1.

What are the key properties of 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid?

4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid has a molecular weight of 815.07 g/mol, XLogP of 7.32, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[6-[4-[(1R)-1-[[3-[[1-methyl-4-[N'-[(1E,3E,7Z)-6-methylcycloocta-1,3,7-triene-1-carboximidoyl]carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoic acid is sourced from PubChem (CID 170006418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).