ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate

C28H28IN7O4 — CID 136595934

About ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate

ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate (PubChem CID 136595934) has the molecular formula C28H28IN7O4 and a molecular weight of 653.48 g/mol. Its IUPAC name is ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate
• PubChem CID: 136595934
• Molecular Formula: C28H28IN7O4
• Molecular Weight: 653.48 g/mol
• Exact Mass: 653.12
• IUPAC Name: ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate
• SMILES: CCOC(=O)Nc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1CI
• InChI: InChI=1S/C28H28IN7O4/c1-3-40-28(39)34-20-5-4-17(11-18(20)13-29)23(37)14-32-21-6-7-31-27(38)24(21)26-33-22-12-19(36-9-8-30-15-36)10-16(2)25(22)35-26/h4-12,15,23,37H,3,13-14H2,1-2H3,(H,33,35)(H,34,39)(H2,31,32,38)
• InChIKey: AGHVGZPKWOMGFD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 149.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.48
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate?

The IUPAC name of ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate (CID 136595934) is ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate.

What is the SMILES notation for ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate?

The canonical SMILES for ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate is CCOC(=O)Nc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1CI.

What is the InChIKey of ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate?

The InChIKey is AGHVGZPKWOMGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28IN7O4/c1-3-40-28(39)34-20-5-4-17(11-18(20)13-29)23(37)14-32-21-6-7-31-27(38)24(21)26-33-22-12-19(36-9-8-30-15-36)10-16(2)25(22)35-26/h4-12,15,23,37H,3,13-14H2,1-2H3,(H,33,35)(H,34,39)(H2,31,32,38).

What are the key properties of ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate?

ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate has a molecular weight of 653.48 g/mol, XLogP of 5.06, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate is sourced from PubChem (CID 136595934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).