methyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C26H31FN6O6 — CID 146363768

IUPACmethyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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(N)=O)C(=O)Nc1cccn(Cc2nc3c(OC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C26H31FN6O6/c1-26(2,3)39-19-13-15(27)12-18-22(19)32-21(29-18)14-33-11-7-9-17(24(33)36)30-23(35)16(31-25(37)38-4)8-5-6-10-20(28)34/h6-7,9-13,16H,5,8,14H2,1-4H3,(H2,28,34)(H,29,32)(H,30,35)(H,31,37)/b10-6+/t16-/m0/s1
InChIKeyTYERGAGEOZXWFA-DHINHOHASA-N
MW542.57 g/mol
LogP2.57
Rot. Bonds10

About methyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363768) has the molecular formula C26H31FN6O6 and a molecular weight of 542.57 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363768
Molecular FormulaC26H31FN6O6
Molecular Weight542.57 g/mol
Exact Mass542.23
IUPAC Namemethyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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(N)=O)C(=O)Nc1cccn(Cc2nc3c(OC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C26H31FN6O6/c1-26(2,3)39-19-13-15(27)12-18-22(19)32-21(29-18)14-33-11-7-9-17(24(33)36)30-23(35)16(31-25(37)38-4)8-5-6-10-20(28)34/h6-7,9-13,16H,5,8,14H2,1-4H3,(H2,28,34)(H,29,32)(H,30,35)(H,31,37)/b10-6+/t16-/m0/s1
InChIKeyTYERGAGEOZXWFA-DHINHOHASA-N
XLogP2.57
TPSA170.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363768) is methyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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(N)=O)C(=O)Nc1cccn(Cc2nc3c(OC(C)(C)C)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is TYERGAGEOZXWFA-DHINHOHASA-N. The full InChI is InChI=1S/C26H31FN6O6/c1-26(2,3)39-19-13-15(27)12-18-22(19)32-21(29-18)14-33-11-7-9-17(24(33)36)30-23(35)16(31-25(37)38-4)8-5-6-10-20(28)34/h6-7,9-13,16H,5,8,14H2,1-4H3,(H2,28,34)(H,29,32)(H,30,35)(H,31,37)/b10-6+/t16-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-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-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 542.57 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-amino-1-[[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).