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

C26H28F2N6O5 — CID 146363506

IUPACmethyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESC=C(C)C(F)(F)c1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC)c3=O)nc12
InChIInChI=1S/C26H28F2N6O5/c1-15(2)26(27,28)16-8-6-10-17-22(16)33-21(30-17)14-34-13-7-11-19(24(34)37)31-23(36)18(32-25(38)39-3)9-4-5-12-20(29)35/h5-8,10-13,18H,1,4,9,14H2,2-3H3,(H2,29,35)(H,30,33)(H,31,36)(H,32,38)/b12-5+/t18-/m0/s1
InChIKeySQQAVKMTJLNHBQ-VRQAPCGNSA-N
MW542.54 g/mol
LogP2.93
Rot. Bonds11

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

methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363506) has the molecular formula C26H28F2N6O5 and a molecular weight of 542.54 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-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-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363506
Molecular FormulaC26H28F2N6O5
Molecular Weight542.54 g/mol
Exact Mass542.21
IUPAC Namemethyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESC=C(C)C(F)(F)c1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC)c3=O)nc12
InChIInChI=1S/C26H28F2N6O5/c1-15(2)26(27,28)16-8-6-10-17-22(16)33-21(30-17)14-34-13-7-11-19(24(34)37)31-23(36)18(32-25(38)39-3)9-4-5-12-20(29)35/h5-8,10-13,18H,1,4,9,14H2,2-3H3,(H2,29,35)(H,30,33)(H,31,36)(H,32,38)/b12-5+/t18-/m0/s1
InChIKeySQQAVKMTJLNHBQ-VRQAPCGNSA-N
XLogP2.93
TPSA161.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-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-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-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-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363506) is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-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-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-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-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is C=C(C)C(F)(F)c1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC)c3=O)nc12.
What is the InChIKey of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is SQQAVKMTJLNHBQ-VRQAPCGNSA-N. The full InChI is InChI=1S/C26H28F2N6O5/c1-15(2)26(27,28)16-8-6-10-17-22(16)33-21(30-17)14-34-13-7-11-19(24(34)37)31-23(36)18(32-25(38)39-3)9-4-5-12-20(29)35/h5-8,10-13,18H,1,4,9,14H2,2-3H3,(H2,29,35)(H,30,33)(H,31,36)(H,32,38)/b12-5+/t18-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 542.54 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).