methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate

C32H30N8O5 — CID 173254095

About methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate

methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate (PubChem CID 173254095) has the molecular formula C32H30N8O5 and a molecular weight of 606.64 g/mol. Its IUPAC name is methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
• PubChem CID: 173254095
• Molecular Formula: C32H30N8O5
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.23
• IUPAC Name: methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
• SMILES: [H]/N=C(\NC(=O)c1cccnc1)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)OC)c4ccccn4)ccc3[nH]2)cc1
• InChI: InChI=1S/C32H30N8O5/c1-20-25(45-32(43)40(17-14-28(41)44-2)27-7-3-4-16-35-27)13-12-24-29(20)38-26(37-24)19-36-23-10-8-21(9-11-23)30(33)39-31(42)22-6-5-15-34-18-22/h3-13,15-16,18,36H,14,17,19H2,1-2H3,(H,37,38)(H2,33,39,42)
• InChIKey: SJFZQUWWWHOZSJ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 175.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The IUPAC name of methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate (CID 173254095) is methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate.

What is the SMILES notation for methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The canonical SMILES for methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate is [H]/N=C(\NC(=O)c1cccnc1)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)OC)c4ccccn4)ccc3[nH]2)cc1.

What is the InChIKey of methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The InChIKey is SJFZQUWWWHOZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O5/c1-20-25(45-32(43)40(17-14-28(41)44-2)27-7-3-4-16-35-27)13-12-24-29(20)38-26(37-24)19-36-23-10-8-21(9-11-23)30(33)39-31(42)22-6-5-15-34-18-22/h3-13,15-16,18,36H,14,17,19H2,1-2H3,(H,37,38)(H2,33,39,42).

What are the key properties of methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate has a molecular weight of 606.64 g/mol, XLogP of 4.60, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 173254095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).