ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate

C30H36N6O4 — CID 70094411

About ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate

ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate (PubChem CID 70094411) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
• PubChem CID: 70094411
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
• SMILES: CCOC(=O)C(NCC(C)(C(=O)N1CCCC1)c1ccc2[nH]c(CNc3ccc(C#N)cc3)nc2c1C)C(C)=O
• InChI: InChI=1S/C30H36N6O4/c1-5-40-28(38)27(20(3)37)33-18-30(4,29(39)36-14-6-7-15-36)23-12-13-24-26(19(23)2)35-25(34-24)17-32-22-10-8-21(16-31)9-11-22/h8-13,27,32-33H,5-7,14-15,17-18H2,1-4H3,(H,34,35)
• InChIKey: DRMPCDNWQUDEJE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 140.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?

The IUPAC name of ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate (CID 70094411) is ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate.

What is the SMILES notation for ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?

The canonical SMILES for ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate is CCOC(=O)C(NCC(C)(C(=O)N1CCCC1)c1ccc2[nH]c(CNc3ccc(C#N)cc3)nc2c1C)C(C)=O.

What is the InChIKey of ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?

The InChIKey is DRMPCDNWQUDEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-5-40-28(38)27(20(3)37)33-18-30(4,29(39)36-14-6-7-15-36)23-12-13-24-26(19(23)2)35-25(34-24)17-32-22-10-8-21(16-31)9-11-22/h8-13,27,32-33H,5-7,14-15,17-18H2,1-4H3,(H,34,35).

What are the key properties of ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate?

ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate has a molecular weight of 544.66 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(4-cyanoanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate is sourced from PubChem (CID 70094411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).