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

C24H25F3N6O6 — CID 146363703

IUPACmethyl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-difluoroethoxy)-6-fluoro-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(OCC(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C24H25F3N6O6/c1-38-24(37)31-14(5-2-3-7-19(28)34)22(35)30-15-6-4-8-33(23(15)36)11-20-29-16-9-13(25)10-17(21(16)32-20)39-12-18(26)27/h3-4,6-10,14,18H,2,5,11-12H2,1H3,(H2,28,34)(H,29,32)(H,30,35)(H,31,37)/b7-3+/t14-/m0/s1
InChIKeyUCCHWDWAOUXWQT-RRFAQUSLSA-N
MW550.49 g/mol
LogP2.04
Rot. Bonds12

About methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-difluoroethoxy)-6-fluoro-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-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363703) has the molecular formula C24H25F3N6O6 and a molecular weight of 550.49 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-difluoroethoxy)-6-fluoro-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-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363703
Molecular FormulaC24H25F3N6O6
Molecular Weight550.49 g/mol
Exact Mass550.18
IUPAC Namemethyl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-difluoroethoxy)-6-fluoro-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(OCC(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C24H25F3N6O6/c1-38-24(37)31-14(5-2-3-7-19(28)34)22(35)30-15-6-4-8-33(23(15)36)11-20-29-16-9-13(25)10-17(21(16)32-20)39-12-18(26)27/h3-4,6-10,14,18H,2,5,11-12H2,1H3,(H2,28,34)(H,29,32)(H,30,35)(H,31,37)/b7-3+/t14-/m0/s1
InChIKeyUCCHWDWAOUXWQT-RRFAQUSLSA-N
XLogP2.04
TPSA170.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 52.04
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-[[4-(2,2-difluoroethoxy)-6-fluoro-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-(2,2-difluoroethoxy)-6-fluoro-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-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363703) is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-difluoroethoxy)-6-fluoro-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-(2,2-difluoroethoxy)-6-fluoro-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-(2,2-difluoroethoxy)-6-fluoro-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(OCC(F)F)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is UCCHWDWAOUXWQT-RRFAQUSLSA-N. The full InChI is InChI=1S/C24H25F3N6O6/c1-38-24(37)31-14(5-2-3-7-19(28)34)22(35)30-15-6-4-8-33(23(15)36)11-20-29-16-9-13(25)10-17(21(16)32-20)39-12-18(26)27/h3-4,6-10,14,18H,2,5,11-12H2,1H3,(H2,28,34)(H,29,32)(H,30,35)(H,31,37)/b7-3+/t14-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-difluoroethoxy)-6-fluoro-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-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 550.49 g/mol, XLogP of 2.04, 12 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-[[4-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).