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

C31H32F2N6O6 — CID 146363619

IUPACmethyl N-[(E,2S)-1-[[1-[(5,6-difluoro-4-phenylmethoxy-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(OCc4ccccc4)c(F)c(F)cc3[nH]2)c1=O
InChIInChI=1S/C31H32F2N6O6/c1-38(2)25(40)14-8-7-12-21(36-31(43)44-3)29(41)35-22-13-9-15-39(30(22)42)17-24-34-23-16-20(32)26(33)28(27(23)37-24)45-18-19-10-5-4-6-11-19/h4-6,8-11,13-16,21H,7,12,17-18H2,1-3H3,(H,34,37)(H,35,41)(H,36,43)/b14-8+/t21-/m0/s1
InChIKeyKTKRPVIBFNHAFB-RNRVDGCUSA-N
MW622.63 g/mol
LogP3.72
Rot. Bonds12

About methyl N-[(E,2S)-1-[[1-[(5,6-difluoro-4-phenylmethoxy-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-[(5,6-difluoro-4-phenylmethoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363619) has the molecular formula C31H32F2N6O6 and a molecular weight of 622.63 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[(5,6-difluoro-4-phenylmethoxy-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-[(5,6-difluoro-4-phenylmethoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363619
Molecular FormulaC31H32F2N6O6
Molecular Weight622.63 g/mol
Exact Mass622.24
IUPAC Namemethyl N-[(E,2S)-1-[[1-[(5,6-difluoro-4-phenylmethoxy-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(OCc4ccccc4)c(F)c(F)cc3[nH]2)c1=O
InChIInChI=1S/C31H32F2N6O6/c1-38(2)25(40)14-8-7-12-21(36-31(43)44-3)29(41)35-22-13-9-15-39(30(22)42)17-24-34-23-16-20(32)26(33)28(27(23)37-24)45-18-19-10-5-4-6-11-19/h4-6,8-11,13-16,21H,7,12,17-18H2,1-3H3,(H,34,37)(H,35,41)(H,36,43)/b14-8+/t21-/m0/s1
InChIKeyKTKRPVIBFNHAFB-RNRVDGCUSA-N
XLogP3.72
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.63
LogP ≤ 53.72
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-[(5,6-difluoro-4-phenylmethoxy-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-[(5,6-difluoro-4-phenylmethoxy-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-[(5,6-difluoro-4-phenylmethoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363619) is methyl N-[(E,2S)-1-[[1-[(5,6-difluoro-4-phenylmethoxy-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-[(5,6-difluoro-4-phenylmethoxy-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-[(5,6-difluoro-4-phenylmethoxy-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(OCc4ccccc4)c(F)c(F)cc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[(5,6-difluoro-4-phenylmethoxy-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is KTKRPVIBFNHAFB-RNRVDGCUSA-N. The full InChI is InChI=1S/C31H32F2N6O6/c1-38(2)25(40)14-8-7-12-21(36-31(43)44-3)29(41)35-22-13-9-15-39(30(22)42)17-24-34-23-16-20(32)26(33)28(27(23)37-24)45-18-19-10-5-4-6-11-19/h4-6,8-11,13-16,21H,7,12,17-18H2,1-3H3,(H,34,37)(H,35,41)(H,36,43)/b14-8+/t21-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[(5,6-difluoro-4-phenylmethoxy-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-[(5,6-difluoro-4-phenylmethoxy-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 622.63 g/mol, XLogP of 3.72, 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-[(5,6-difluoro-4-phenylmethoxy-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 146363619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).