methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate

C28H36N6O6 — CID 175137936

IUPACmethyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
SMILESCOC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(COC(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C28H36N6O6/c1-18(2)40-17-19-10-8-12-20-25(19)32-23(29-20)16-34-15-9-13-22(27(34)37)30-26(36)21(31-28(38)39-5)11-6-7-14-24(35)33(3)4/h7-10,12-15,18,21H,6,11,16-17H2,1-5H3,(H,29,32)(H,30,36)(H,31,38)/b14-7+
InChIKeyMNDKOIOPRQRNCC-VGOFMYFVSA-N
MW552.63 g/mol
LogP2.79
Rot. Bonds12

About methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate

methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate (PubChem CID 175137936) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
PubChem CID175137936
Molecular FormulaC28H36N6O6
Molecular Weight552.63 g/mol
Exact Mass552.27
IUPAC Namemethyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
SMILESCOC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(COC(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C28H36N6O6/c1-18(2)40-17-19-10-8-12-20-25(19)32-23(29-20)16-34-15-9-13-22(27(34)37)30-26(36)21(31-28(38)39-5)11-6-7-14-24(35)33(3)4/h7-10,12-15,18,21H,6,11,16-17H2,1-5H3,(H,29,32)(H,30,36)(H,31,38)/b14-7+
InChIKeyMNDKOIOPRQRNCC-VGOFMYFVSA-N
XLogP2.79
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 52.79
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)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate (CID 175137936) is methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate is COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(COC(C)C)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
The InChIKey is MNDKOIOPRQRNCC-VGOFMYFVSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-18(2)40-17-19-10-8-12-20-25(19)32-23(29-20)16-34-15-9-13-22(27(34)37)30-26(36)21(31-28(38)39-5)11-6-7-14-24(35)33(3)4/h7-10,12-15,18,21H,6,11,16-17H2,1-5H3,(H,29,32)(H,30,36)(H,31,38)/b14-7+.
What are the key properties of methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate has a molecular weight of 552.63 g/mol, XLogP of 2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate is sourced from PubChem (CID 175137936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).