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

C28H34F2N6O5 — CID 146363595

IUPACmethyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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)(F)C(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C28H34F2N6O5/c1-17(2)28(29,30)18-10-8-12-19-24(18)34-22(31-19)16-36-15-9-13-21(26(36)39)32-25(38)20(33-27(40)41-5)11-6-7-14-23(37)35(3)4/h7-10,12-15,17,20H,6,11,16H2,1-5H3,(H,31,34)(H,32,38)(H,33,40)/b14-7+/t20-/m0/s1
InChIKeyIEFICSMATQCZNV-FZXOMJPYSA-N
MW572.61 g/mol
LogP3.61
Rot. Bonds11

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

methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363595) has the molecular formula C28H34F2N6O5 and a molecular weight of 572.61 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363595
Molecular FormulaC28H34F2N6O5
Molecular Weight572.61 g/mol
Exact Mass572.26
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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)(F)C(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C28H34F2N6O5/c1-17(2)28(29,30)18-10-8-12-19-24(18)34-22(31-19)16-36-15-9-13-21(26(36)39)32-25(38)20(33-27(40)41-5)11-6-7-14-23(37)35(3)4/h7-10,12-15,17,20H,6,11,16H2,1-5H3,(H,31,34)(H,32,38)(H,33,40)/b14-7+/t20-/m0/s1
InChIKeyIEFICSMATQCZNV-FZXOMJPYSA-N
XLogP3.61
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 53.61
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)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363595) is methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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)(F)C(C)C)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is IEFICSMATQCZNV-FZXOMJPYSA-N. The full InChI is InChI=1S/C28H34F2N6O5/c1-17(2)28(29,30)18-10-8-12-19-24(18)34-22(31-19)16-36-15-9-13-21(26(36)39)32-25(38)20(33-27(40)41-5)11-6-7-14-23(37)35(3)4/h7-10,12-15,17,20H,6,11,16H2,1-5H3,(H,31,34)(H,32,38)(H,33,40)/b14-7+/t20-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 572.61 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).