tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate

C34H46FN7O7 — CID 150519079

IUPACtert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C34H46FN7O7/c1-33(2,3)19-21-17-22(35)18-23-27(21)37-25(42(23)32(47)49-34(4,5)6)20-41-16-15-36-28(30(41)45)38-29(44)24(48-31(46)40(9)10)13-11-12-14-26(43)39(7)8/h12,14-18,24H,11,13,19-20H2,1-10H3,(H,36,38,44)/b14-12+/t24-/m0/s1
InChIKeyIBLDVNHPQPBJJO-ZOBSEURRSA-N
MW683.78 g/mol
LogP4.58
Rot. Bonds10

About tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate (PubChem CID 150519079) has the molecular formula C34H46FN7O7 and a molecular weight of 683.78 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate
PubChem CID150519079
Molecular FormulaC34H46FN7O7
Molecular Weight683.78 g/mol
Exact Mass683.34
IUPAC Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1nccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C34H46FN7O7/c1-33(2,3)19-21-17-22(35)18-23-27(21)37-25(42(23)32(47)49-34(4,5)6)20-41-16-15-36-28(30(41)45)38-29(44)24(48-31(46)40(9)10)13-11-12-14-26(43)39(7)8/h12,14-18,24H,11,13,19-20H2,1-10H3,(H,36,38,44)/b14-12+/t24-/m0/s1
InChIKeyIBLDVNHPQPBJJO-ZOBSEURRSA-N
XLogP4.58
TPSA157.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate (CID 150519079) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate 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)cc3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate?
The InChIKey is IBLDVNHPQPBJJO-ZOBSEURRSA-N. The full InChI is InChI=1S/C34H46FN7O7/c1-33(2,3)19-21-17-22(35)18-23-27(21)37-25(42(23)32(47)49-34(4,5)6)20-41-16-15-36-28(30(41)45)38-29(44)24(48-31(46)40(9)10)13-11-12-14-26(43)39(7)8/h12,14-18,24H,11,13,19-20H2,1-10H3,(H,36,38,44)/b14-12+/t24-/m0/s1.
What are the key properties of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate has a molecular weight of 683.78 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 150519079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).