ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C30H31N7O5 — CID 90187547

About ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 90187547) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 90187547
• Molecular Formula: C30H31N7O5
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.24
• IUPAC Name: ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3noc(C)n3)cc1)n2COC)c1ccccn1
• InChI: InChI=1S/C30H31N7O5/c1-4-41-28(38)14-16-36(26-7-5-6-15-31-26)30(39)22-10-13-25-24(17-22)34-27(37(25)19-40-3)18-32-23-11-8-21(9-12-23)29-33-20(2)42-35-29/h5-13,15,17,32H,4,14,16,18-19H2,1-3H3
• InChIKey: WWFQMYUCNJPZOD-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 137.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 90187547) is ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3noc(C)n3)cc1)n2COC)c1ccccn1.

What is the InChIKey of ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is WWFQMYUCNJPZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5/c1-4-41-28(38)14-16-36(26-7-5-6-15-31-26)30(39)22-10-13-25-24(17-22)34-27(37(25)19-40-3)18-32-23-11-8-21(9-12-23)29-33-20(2)42-35-29/h5-13,15,17,32H,4,14,16,18-19H2,1-3H3.

What are the key properties of ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 569.62 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-(methoxymethyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 90187547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).