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

C29H36F2N6O5 — CID 146348512

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-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(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)c(F)c(F)cc3[nH]2)c1=O
InChIInChI=1S/C29H36F2N6O5/c1-29(2,3)15-17-24(31)18(30)14-21-25(17)35-22(32-21)16-37-13-9-11-20(27(37)40)33-26(39)19(34-28(41)42-6)10-7-8-12-23(38)36(4)5/h8-9,11-14,19H,7,10,15-16H2,1-6H3,(H,32,35)(H,33,39)(H,34,41)/b12-8+/t19-/m0/s1
InChIKeyHRKVOVKCPJTMNX-BEBFYNPSSA-N
MW586.64 g/mol
LogP3.73
Rot. Bonds10

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

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146348512) has the molecular formula C29H36F2N6O5 and a molecular weight of 586.64 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-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-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146348512
Molecular FormulaC29H36F2N6O5
Molecular Weight586.64 g/mol
Exact Mass586.27
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-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(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)c(F)c(F)cc3[nH]2)c1=O
InChIInChI=1S/C29H36F2N6O5/c1-29(2,3)15-17-24(31)18(30)14-21-25(17)35-22(32-21)16-37-13-9-11-20(27(37)40)33-26(39)19(34-28(41)42-6)10-7-8-12-23(38)36(4)5/h8-9,11-14,19H,7,10,15-16H2,1-6H3,(H,32,35)(H,33,39)(H,34,41)/b12-8+/t19-/m0/s1
InChIKeyHRKVOVKCPJTMNX-BEBFYNPSSA-N
XLogP3.73
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.73
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)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-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-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-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-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146348512) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-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-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-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-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-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(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)c(F)c(F)cc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is HRKVOVKCPJTMNX-BEBFYNPSSA-N. The full InChI is InChI=1S/C29H36F2N6O5/c1-29(2,3)15-17-24(31)18(30)14-21-25(17)35-22(32-21)16-37-13-9-11-20(27(37)40)33-26(39)19(34-28(41)42-6)10-7-8-12-23(38)36(4)5/h8-9,11-14,19H,7,10,15-16H2,1-6H3,(H,32,35)(H,33,39)(H,34,41)/b12-8+/t19-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 586.64 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146348512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).