ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C34H40N8O5 — CID 53361325

About ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 53361325) has the molecular formula C34H40N8O5 and a molecular weight of 640.75 g/mol. Its IUPAC name is ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 53361325
• Molecular Formula: C34H40N8O5
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.31
• IUPAC Name: ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/COC(=O)CC3CCCN3)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C34H40N8O5/c1-3-46-31(43)15-18-42(29-8-4-5-16-37-29)34(45)24-11-14-28-27(19-24)40-30(41(28)2)21-38-25-12-9-23(10-13-25)33(35)39-22-47-32(44)20-26-7-6-17-36-26/h4-5,8-14,16,19,26,36,38H,3,6-7,15,17-18,20-22H2,1-2H3,(H2,35,39)
• InChIKey: CLNIMMWOWBIATK-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 166.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 53361325) is ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/COC(=O)CC3CCCN3)cc1)n2C)c1ccccn1.

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

The InChIKey is CLNIMMWOWBIATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O5/c1-3-46-31(43)15-18-42(29-8-4-5-16-37-29)34(45)24-11-14-28-27(19-24)40-30(41(28)2)21-38-25-12-9-23(10-13-25)33(35)39-22-47-32(44)20-26-7-6-17-36-26/h4-5,8-14,16,19,26,36,38H,3,6-7,15,17-18,20-22H2,1-2H3,(H2,35,39).

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

ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 640.75 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-[(2-pyrrolidin-2-ylacetyl)oxymethyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 53361325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).