methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C32H30N8O4 — CID 15870236

About methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 15870236) has the molecular formula C32H30N8O4 and a molecular weight of 590.64 g/mol. Its IUPAC name is methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 15870236
• Molecular Formula: C32H30N8O4
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.24
• IUPAC Name: methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)c3cccnc3)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C32H30N8O4/c1-39-26-13-10-22(32(43)40(17-14-29(41)44-2)27-7-3-4-16-35-27)18-25(26)37-28(39)20-36-24-11-8-21(9-12-24)30(33)38-31(42)23-6-5-15-34-19-23/h3-13,15-16,18-19,36H,14,17,20H2,1-2H3,(H2,33,38,42)
• InChIKey: BDCYMWWOOKANKI-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 157.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 15870236) is methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)c3cccnc3)cc1)n2C)c1ccccn1.

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

The InChIKey is BDCYMWWOOKANKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O4/c1-39-26-13-10-22(32(43)40(17-14-29(41)44-2)27-7-3-4-16-35-27)18-25(26)37-28(39)20-36-24-11-8-21(9-12-24)30(33)38-31(42)23-6-5-15-34-19-23/h3-13,15-16,18-19,36H,14,17,20H2,1-2H3,(H2,33,38,42).

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

methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 590.64 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-methyl-2-[[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 15870236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).