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

C32H38N6O6 — CID 73214480

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

methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 73214480) has the molecular formula C32H38N6O6 and a molecular weight of 602.69 g/mol. Its IUPAC name is methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 73214480
• Molecular Formula: C32H38N6O6
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.29
• IUPAC Name: methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCCOC(=O)NC(N)c1ccc(OCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C32H38N6O6/c1-4-5-8-19-43-32(41)36-30(33)22-10-13-24(14-11-22)44-21-28-35-25-20-23(12-15-26(25)37(28)2)31(40)38(18-16-29(39)42-3)27-9-6-7-17-34-27/h6-7,9-15,17,20,30H,4-5,8,16,18-19,21,33H2,1-3H3,(H,36,41)
• InChIKey: PSXPZFVYTKLNKG-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 150.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	4.63
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 methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 73214480) is methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCOC(=O)NC(N)c1ccc(OCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1.

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

The InChIKey is PSXPZFVYTKLNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6/c1-4-5-8-19-43-32(41)36-30(33)22-10-13-24(14-11-22)44-21-28-35-25-20-23(12-15-26(25)37(28)2)31(40)38(18-16-29(39)42-3)27-9-6-7-17-34-27/h6-7,9-15,17,20,30H,4-5,8,16,18-19,21,33H2,1-3H3,(H,36,41).

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

methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 602.69 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[4-[amino-(pentoxycarbonylamino)methyl]phenoxy]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 73214480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).