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

C29H37FN6O5 — CID 146363583

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(C(F)C(C)(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C29H37FN6O5/c1-29(2,3)25(30)18-11-9-13-19-24(18)34-22(31-19)17-36-16-10-14-21(27(36)39)32-26(38)20(33-28(40)41-6)12-7-8-15-23(37)35(4)5/h8-11,13-16,20,25H,7,12,17H2,1-6H3,(H,31,34)(H,32,38)(H,33,40)/b15-8+/t20-,25?/m0/s1
InChIKeyJRGRIAHGQBETLJ-YCZGGKIKSA-N
MW568.65 g/mol
LogP3.92
Rot. Bonds10

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

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363583) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363583
Molecular FormulaC29H37FN6O5
Molecular Weight568.65 g/mol
Exact Mass568.28
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(C(F)C(C)(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C29H37FN6O5/c1-29(2,3)25(30)18-11-9-13-19-24(18)34-22(31-19)17-36-16-10-14-21(27(36)39)32-26(38)20(33-28(40)41-6)12-7-8-15-23(37)35(4)5/h8-11,13-16,20,25H,7,12,17H2,1-6H3,(H,31,34)(H,32,38)(H,33,40)/b15-8+/t20-,25?/m0/s1
InChIKeyJRGRIAHGQBETLJ-YCZGGKIKSA-N
XLogP3.92
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363583) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(C(F)C(C)(C)C)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is JRGRIAHGQBETLJ-YCZGGKIKSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-29(2,3)25(30)18-11-9-13-19-24(18)34-22(31-19)17-36-16-10-14-21(27(36)39)32-26(38)20(33-28(40)41-6)12-7-8-15-23(37)35(4)5/h8-11,13-16,20,25H,7,12,17H2,1-6H3,(H,31,34)(H,32,38)(H,33,40)/b15-8+/t20-,25?/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 568.65 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).