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

C29H38N6O6 — CID 146363764

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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(C(O)C(C)(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C29H38N6O6/c1-29(2,3)25(37)18-11-9-13-19-24(18)33-22(30-19)17-35-16-10-14-21(27(35)39)31-26(38)20(32-28(40)41-6)12-7-8-15-23(36)34(4)5/h8-11,13-16,20,25,37H,7,12,17H2,1-6H3,(H,30,33)(H,31,38)(H,32,40)/b15-8+/t20-,25?/m0/s1
InChIKeyMZICMIOKQGDRQR-YCZGGKIKSA-N
MW566.66 g/mol
LogP2.94
Rot. Bonds10

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363764) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363764
Molecular FormulaC29H38N6O6
Molecular Weight566.66 g/mol
Exact Mass566.29
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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(C(O)C(C)(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C29H38N6O6/c1-29(2,3)25(37)18-11-9-13-19-24(18)33-22(30-19)17-35-16-10-14-21(27(35)39)31-26(38)20(32-28(40)41-6)12-7-8-15-23(36)34(4)5/h8-11,13-16,20,25,37H,7,12,17H2,1-6H3,(H,30,33)(H,31,38)(H,32,40)/b15-8+/t20-,25?/m0/s1
InChIKeyMZICMIOKQGDRQR-YCZGGKIKSA-N
XLogP2.94
TPSA158.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 52.94
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-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-(1-hydroxy-2,2-dimethylpropyl)-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-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363764) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-(1-hydroxy-2,2-dimethylpropyl)-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-(1-hydroxy-2,2-dimethylpropyl)-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(C(O)C(C)(C)C)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is MZICMIOKQGDRQR-YCZGGKIKSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-29(2,3)25(37)18-11-9-13-19-24(18)33-22(30-19)17-35-16-10-14-21(27(35)39)31-26(38)20(32-28(40)41-6)12-7-8-15-23(36)34(4)5/h8-11,13-16,20,25,37H,7,12,17H2,1-6H3,(H,30,33)(H,31,38)(H,32,40)/b15-8+/t20-,25?/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 566.66 g/mol, XLogP of 2.94, 10 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-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).