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

C28H34F2N6O6 — CID 146363593

IUPACmethyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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(C(F)(F)C(C)(C)O)cccc3[nH]2)c1=O
InChIInChI=1S/C28H34F2N6O6/c1-27(2,41)28(29,30)17-10-8-12-18-23(17)34-21(31-18)16-36-15-9-13-20(25(36)39)32-24(38)19(33-26(40)42-5)11-6-7-14-22(37)35(3)4/h7-10,12-15,19,41H,6,11,16H2,1-5H3,(H,31,34)(H,32,38)(H,33,40)/b14-7+/t19-/m0/s1
InChIKeyNVYZYOWUUWTFMT-FZVHGAAGSA-N
MW588.61 g/mol
LogP2.72
Rot. Bonds11

About methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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-(1,1-difluoro-2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363593) has the molecular formula C28H34F2N6O6 and a molecular weight of 588.61 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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-(1,1-difluoro-2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363593
Molecular FormulaC28H34F2N6O6
Molecular Weight588.61 g/mol
Exact Mass588.25
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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(C(F)(F)C(C)(C)O)cccc3[nH]2)c1=O
InChIInChI=1S/C28H34F2N6O6/c1-27(2,41)28(29,30)17-10-8-12-18-23(17)34-21(31-18)16-36-15-9-13-20(25(36)39)32-24(38)19(33-26(40)42-5)11-6-7-14-22(37)35(3)4/h7-10,12-15,19,41H,6,11,16H2,1-5H3,(H,31,34)(H,32,38)(H,33,40)/b14-7+/t19-/m0/s1
InChIKeyNVYZYOWUUWTFMT-FZVHGAAGSA-N
XLogP2.72
TPSA158.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 52.72
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)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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-(1,1-difluoro-2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363593) is methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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(C(F)(F)C(C)(C)O)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is NVYZYOWUUWTFMT-FZVHGAAGSA-N. The full InChI is InChI=1S/C28H34F2N6O6/c1-27(2,41)28(29,30)17-10-8-12-18-23(17)34-21(31-18)16-36-15-9-13-20(25(36)39)32-24(38)19(33-26(40)42-5)11-6-7-14-22(37)35(3)4/h7-10,12-15,19,41H,6,11,16H2,1-5H3,(H,31,34)(H,32,38)(H,33,40)/b14-7+/t19-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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 588.61 g/mol, XLogP of 2.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-hydroxy-2-methylpropyl)-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 146363593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).