[(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C31H34FN7O5 — CID 146347597

About [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347597) has the molecular formula C31H34FN7O5 and a molecular weight of 603.66 g/mol. Its IUPAC name is [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146347597
• Molecular Formula: C31H34FN7O5
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.26
• IUPAC Name: [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cncn(Cc2nc3cc(F)ccc3n2Cc2ccccc2)c1=O
• InChI: InChI=1S/C31H34FN7O5/c1-36(2)28(40)13-9-8-12-26(44-31(43)37(3)4)29(41)35-24-17-33-20-38(30(24)42)19-27-34-23-16-22(32)14-15-25(23)39(27)18-21-10-6-5-7-11-21/h5-7,9-11,13-17,20,26H,8,12,18-19H2,1-4H3,(H,35,41)/b13-9+/t26-/m0/s1
• InChIKey: NJSKHCASNXVFAO-CNXGWSFGSA-N
• XLogP: 3.26
• TPSA: 131.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347597) is [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cncn(Cc2nc3cc(F)ccc3n2Cc2ccccc2)c1=O.

What is the InChIKey of [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is NJSKHCASNXVFAO-CNXGWSFGSA-N. The full InChI is InChI=1S/C31H34FN7O5/c1-36(2)28(40)13-9-8-12-26(44-31(43)37(3)4)29(41)35-24-17-33-20-38(30(24)42)19-27-34-23-16-22(32)14-15-25(23)39(27)18-21-10-6-5-7-11-21/h5-7,9-11,13-17,20,26H,8,12,18-19H2,1-4H3,(H,35,41)/b13-9+/t26-/m0/s1.

What are the key properties of [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 603.66 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-1-[[1-[(1-benzyl-5-fluorobenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).