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

C26H30F2N6O5 — CID 150652844

IUPACmethyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-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(C(F)(F)C(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C26H30F2N6O5/c1-15(2)26(27,28)16-8-6-10-17-22(16)33-21(30-17)14-34-13-7-11-19(24(34)37)31-23(36)18(32-25(38)39-3)9-4-5-12-20(29)35/h5-8,10-13,15,18H,4,9,14H2,1-3H3,(H2,29,35)(H,30,33)(H,31,36)(H,32,38)/b12-5+/t18-/m0/s1
InChIKeyJCFZOOVMUBCDQR-VRQAPCGNSA-N
MW544.56 g/mol
LogP3.01
Rot. Bonds11

About methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-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-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 150652844) has the molecular formula C26H30F2N6O5 and a molecular weight of 544.56 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-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-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID150652844
Molecular FormulaC26H30F2N6O5
Molecular Weight544.56 g/mol
Exact Mass544.22
IUPAC Namemethyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-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(C(F)(F)C(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C26H30F2N6O5/c1-15(2)26(27,28)16-8-6-10-17-22(16)33-21(30-17)14-34-13-7-11-19(24(34)37)31-23(36)18(32-25(38)39-3)9-4-5-12-20(29)35/h5-8,10-13,15,18H,4,9,14H2,1-3H3,(H2,29,35)(H,30,33)(H,31,36)(H,32,38)/b12-5+/t18-/m0/s1
InChIKeyJCFZOOVMUBCDQR-VRQAPCGNSA-N
XLogP3.01
TPSA161.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-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)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-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-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 150652844) is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-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-(1,1-difluoro-2-methylpropyl)-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-(1,1-difluoro-2-methylpropyl)-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(C(F)(F)C(C)C)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is JCFZOOVMUBCDQR-VRQAPCGNSA-N. The full InChI is InChI=1S/C26H30F2N6O5/c1-15(2)26(27,28)16-8-6-10-17-22(16)33-21(30-17)14-34-13-7-11-19(24(34)37)31-23(36)18(32-25(38)39-3)9-4-5-12-20(29)35/h5-8,10-13,15,18H,4,9,14H2,1-3H3,(H2,29,35)(H,30,33)(H,31,36)(H,32,38)/b12-5+/t18-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-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-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 544.56 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 150652844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).