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

C34H42N6O6 — CID 73213623

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

ethyl 3-[[2-[1-[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 73213623) has the molecular formula C34H42N6O6 and a molecular weight of 630.75 g/mol. Its IUPAC name is ethyl 3-[[2-[1-[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[1-[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 73213623
• Molecular Formula: C34H42N6O6
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.32
• IUPAC Name: ethyl 3-[[2-[1-[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCCOC(=O)NC(N)c1ccc(OC(C)c2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C34H42N6O6/c1-5-7-10-21-45-34(43)38-31(35)24-12-15-26(16-13-24)46-23(3)32-37-27-22-25(14-17-28(27)39(32)4)33(42)40(20-18-30(41)44-6-2)29-11-8-9-19-36-29/h8-9,11-17,19,22-23,31H,5-7,10,18,20-21,35H2,1-4H3,(H,38,43)
• InChIKey: JALZYWIVAPUCPE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 150.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	5.58
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-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[1-[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 73213623) is ethyl 3-[[2-[1-[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[1-[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCOC(=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-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is JALZYWIVAPUCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O6/c1-5-7-10-21-45-34(43)38-31(35)24-12-15-26(16-13-24)46-23(3)32-37-27-22-25(14-17-28(27)39(32)4)33(42)40(20-18-30(41)44-6-2)29-11-8-9-19-36-29/h8-9,11-17,19,22-23,31H,5-7,10,18,20-21,35H2,1-4H3,(H,38,43).

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

ethyl 3-[[2-[1-[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 630.75 g/mol, XLogP of 5.58, 15 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-(pentoxycarbonylamino)methyl]phenoxy]ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 73213623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).