[(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C29H38FN7O5 — CID 166638731

IUPAC[(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C29H38FN7O5/c1-29(2,3)16-18-14-19(30)15-20-24(18)33-22(32-20)17-37-13-12-31-25(27(37)40)34-26(39)21(42-28(41)36(6)7)10-8-9-11-23(38)35(4)5/h9,11-15,21H,8,10,16-17H2,1-7H3,(H,32,33)(H,31,34,39)/b11-9+/t21-/m0/s1
InChIKeyHXUIXKQBVFEXOS-ZUURVNMSSA-N
MW583.67 g/mol
LogP3.33
Rot. Bonds10

About [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 166638731) has the molecular formula C29H38FN7O5 and a molecular weight of 583.67 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID166638731
Molecular FormulaC29H38FN7O5
Molecular Weight583.67 g/mol
Exact Mass583.29
IUPAC Name[(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C29H38FN7O5/c1-29(2,3)16-18-14-19(30)15-20-24(18)33-22(32-20)17-37-13-12-31-25(27(37)40)34-26(39)21(42-28(41)36(6)7)10-8-9-11-23(38)35(4)5/h9,11-15,21H,8,10,16-17H2,1-7H3,(H,32,33)(H,31,34,39)/b11-9+/t21-/m0/s1
InChIKeyHXUIXKQBVFEXOS-ZUURVNMSSA-N
XLogP3.33
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 166638731) is [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-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)Nc1nccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is HXUIXKQBVFEXOS-ZUURVNMSSA-N. The full InChI is InChI=1S/C29H38FN7O5/c1-29(2,3)16-18-14-19(30)15-20-24(18)33-22(32-20)17-37-13-12-31-25(27(37)40)34-26(39)21(42-28(41)36(6)7)10-8-9-11-23(38)35(4)5/h9,11-15,21H,8,10,16-17H2,1-7H3,(H,32,33)(H,31,34,39)/b11-9+/t21-/m0/s1.
What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 583.67 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-(dimethylamino)-1-[[4-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-oxopyrazin-2-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 166638731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).