ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C33H40N6O6 — CID 73213622

About ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 73213622) has the molecular formula C33H40N6O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 73213622
• Molecular Formula: C33H40N6O6
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.30
• IUPAC Name: ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCOC(=O)NC(N)c1ccc(OC(C)c2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C33H40N6O6/c1-5-7-20-44-33(42)37-30(34)23-11-14-25(15-12-23)45-22(3)31-36-26-21-24(13-16-27(26)38(31)4)32(41)39(19-17-29(40)43-6-2)28-10-8-9-18-35-28/h8-16,18,21-22,30H,5-7,17,19-20,34H2,1-4H3,(H,37,42)
• InChIKey: WEKYYUHVVWSZNT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 150.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 73213622) is ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCOC(=O)NC(N)c1ccc(OC(C)c2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is WEKYYUHVVWSZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O6/c1-5-7-20-44-33(42)37-30(34)23-11-14-25(15-12-23)45-22(3)31-36-26-21-24(13-16-27(26)38(31)4)32(41)39(19-17-29(40)43-6-2)28-10-8-9-18-35-28/h8-16,18,21-22,30H,5-7,17,19-20,34H2,1-4H3,(H,37,42).

What are the key properties of ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 616.72 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[1-[4-[amino-(butoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 73213622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).