[(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

C30H38F2N6O5 — CID 159330868

About [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

[(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (PubChem CID 159330868) has the molecular formula C30H38F2N6O5 and a molecular weight of 600.67 g/mol. Its IUPAC name is [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
• PubChem CID: 159330868
• Molecular Formula: C30H38F2N6O5
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.29
• IUPAC Name: [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
• SMILES: CC(C)CCn1c(Cn2cncc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c2=O)nc2cc(F)c(F)cc21
• InChI: InChI=1S/C30H38F2N6O5/c1-19(2)11-12-38-24-15-22(32)21(31)14-23(24)34-27(38)17-37-18-33-16-20(29(37)41)13-25(39)26(43-30(42)36(5)6)9-7-8-10-28(40)35(3)4/h8,10,14-16,18-19,26H,7,9,11-13,17H2,1-6H3/b10-8+/t26-/m0/s1
• InChIKey: LEYMYTHUKMNMEK-QQOLHMHLSA-N
• XLogP: 3.57
• TPSA: 119.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
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,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (CID 159330868) is [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is CC(C)CCn1c(Cn2cncc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c2=O)nc2cc(F)c(F)cc21.

What is the InChIKey of [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The InChIKey is LEYMYTHUKMNMEK-QQOLHMHLSA-N. The full InChI is InChI=1S/C30H38F2N6O5/c1-19(2)11-12-38-24-15-22(32)21(31)14-23(24)34-27(38)17-37-18-33-16-20(29(37)41)13-25(39)26(43-30(42)36(5)6)9-7-8-10-28(40)35(3)4/h8,10,14-16,18-19,26H,7,9,11-13,17H2,1-6H3/b10-8+/t26-/m0/s1.

What are the key properties of [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

[(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate has a molecular weight of 600.67 g/mol, XLogP of 3.57, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S)-1-[1-[[5,6-difluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 159330868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).