methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C31H30F4N6O6 — CID 146363627

IUPACmethyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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(F)cc(F)c(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C31H30F4N6O6/c1-40(2)25(42)9-5-4-7-22(37-31(45)46-3)29(43)36-23-8-6-12-41(30(23)44)15-24-38-26-20(34)14-21(35)28(27(26)39-24)47-16-17-10-11-18(32)13-19(17)33/h5-6,8-14,22H,4,7,15-16H2,1-3H3,(H,36,43)(H,37,45)(H,38,39)/b9-5+/t22-/m0/s1
InChIKeyRUHTZDQPBCHZQH-XPUAEESYSA-N
MW658.61 g/mol
LogP4.00
Rot. Bonds12

About methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363627) has the molecular formula C31H30F4N6O6 and a molecular weight of 658.61 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363627
Molecular FormulaC31H30F4N6O6
Molecular Weight658.61 g/mol
Exact Mass658.22
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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(F)cc(F)c(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C31H30F4N6O6/c1-40(2)25(42)9-5-4-7-22(37-31(45)46-3)29(43)36-23-8-6-12-41(30(23)44)15-24-38-26-20(34)14-21(35)28(27(26)39-24)47-16-17-10-11-18(32)13-19(17)33/h5-6,8-14,22H,4,7,15-16H2,1-3H3,(H,36,43)(H,37,45)(H,38,39)/b9-5+/t22-/m0/s1
InChIKeyRUHTZDQPBCHZQH-XPUAEESYSA-N
XLogP4.00
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.61
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363627) is methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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(F)cc(F)c(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is RUHTZDQPBCHZQH-XPUAEESYSA-N. The full InChI is InChI=1S/C31H30F4N6O6/c1-40(2)25(42)9-5-4-7-22(37-31(45)46-3)29(43)36-23-8-6-12-41(30(23)44)15-24-38-26-20(34)14-21(35)28(27(26)39-24)47-16-17-10-11-18(32)13-19(17)33/h5-6,8-14,22H,4,7,15-16H2,1-3H3,(H,36,43)(H,37,45)(H,38,39)/b9-5+/t22-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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 658.61 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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 146363627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).