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

C28H36N6O6 — CID 153402962

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(C(O)C(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C28H36N6O6/c1-17(2)25(36)18-10-8-12-19-24(18)32-22(29-19)16-34-15-9-13-21(27(34)38)30-26(37)20(31-28(39)40-5)11-6-7-14-23(35)33(3)4/h7-10,12-15,17,20,25,36H,6,11,16H2,1-5H3,(H,29,32)(H,30,37)(H,31,39)/b14-7+/t20-,25?/m0/s1
InChIKeyHRNJTSVORIKOKE-CRXAPCCLSA-N
MW552.63 g/mol
LogP2.55
Rot. Bonds11

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 153402962) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID153402962
Molecular FormulaC28H36N6O6
Molecular Weight552.63 g/mol
Exact Mass552.27
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(C(O)C(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C28H36N6O6/c1-17(2)25(36)18-10-8-12-19-24(18)32-22(29-19)16-34-15-9-13-21(27(34)38)30-26(37)20(31-28(39)40-5)11-6-7-14-23(35)33(3)4/h7-10,12-15,17,20,25,36H,6,11,16H2,1-5H3,(H,29,32)(H,30,37)(H,31,39)/b14-7+/t20-,25?/m0/s1
InChIKeyHRNJTSVORIKOKE-CRXAPCCLSA-N
XLogP2.55
TPSA158.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 52.55
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-methylpropyl)-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-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-(dimethylamino)-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 153402962) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(C(O)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-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is HRNJTSVORIKOKE-CRXAPCCLSA-N. The full InChI is InChI=1S/C28H36N6O6/c1-17(2)25(36)18-10-8-12-19-24(18)32-22(29-19)16-34-15-9-13-21(27(34)38)30-26(37)20(31-28(39)40-5)11-6-7-14-23(35)33(3)4/h7-10,12-15,17,20,25,36H,6,11,16H2,1-5H3,(H,29,32)(H,30,37)(H,31,39)/b14-7+/t20-,25?/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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 552.63 g/mol, XLogP of 2.55, 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)-7-(dimethylamino)-1-[[1-[[4-(1-hydroxy-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 153402962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).