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

C30H30F2N6O6 — CID 146363755

IUPACmethyl N-[(E,2S)-1-[[1-[[4-(2,4-difluorophenoxy)-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(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C30H30F2N6O6/c1-37(2)26(39)12-5-4-8-21(35-30(42)43-3)28(40)34-22-10-7-15-38(29(22)41)17-25-33-20-9-6-11-24(27(20)36-25)44-23-14-13-18(31)16-19(23)32/h5-7,9-16,21H,4,8,17H2,1-3H3,(H,33,36)(H,34,40)(H,35,42)/b12-5+/t21-/m0/s1
InChIKeyISKCEZAYBMTTRP-MXYHBCECSA-N
MW608.60 g/mol
LogP3.93
Rot. Bonds11

About methyl N-[(E,2S)-1-[[1-[[4-(2,4-difluorophenoxy)-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-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363755) has the molecular formula C30H30F2N6O6 and a molecular weight of 608.60 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[4-(2,4-difluorophenoxy)-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-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363755
Molecular FormulaC30H30F2N6O6
Molecular Weight608.60 g/mol
Exact Mass608.22
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[4-(2,4-difluorophenoxy)-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(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C30H30F2N6O6/c1-37(2)26(39)12-5-4-8-21(35-30(42)43-3)28(40)34-22-10-7-15-38(29(22)41)17-25-33-20-9-6-11-24(27(20)36-25)44-23-14-13-18(31)16-19(23)32/h5-7,9-16,21H,4,8,17H2,1-3H3,(H,33,36)(H,34,40)(H,35,42)/b12-5+/t21-/m0/s1
InChIKeyISKCEZAYBMTTRP-MXYHBCECSA-N
XLogP3.93
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.60
LogP ≤ 53.93
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-[[4-(2,4-difluorophenoxy)-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-(2,4-difluorophenoxy)-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-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363755) is methyl N-[(E,2S)-1-[[1-[[4-(2,4-difluorophenoxy)-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-(2,4-difluorophenoxy)-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-(2,4-difluorophenoxy)-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(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is ISKCEZAYBMTTRP-MXYHBCECSA-N. The full InChI is InChI=1S/C30H30F2N6O6/c1-37(2)26(39)12-5-4-8-21(35-30(42)43-3)28(40)34-22-10-7-15-38(29(22)41)17-25-33-20-9-6-11-24(27(20)36-25)44-23-14-13-18(31)16-19(23)32/h5-7,9-16,21H,4,8,17H2,1-3H3,(H,33,36)(H,34,40)(H,35,42)/b12-5+/t21-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[4-(2,4-difluorophenoxy)-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-(2,4-difluorophenoxy)-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 608.60 g/mol, XLogP of 3.93, 11 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-[[4-(2,4-difluorophenoxy)-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 146363755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).