(E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide

C27H35N5O4 — CID 161068145

IUPAC(E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide
SMILESCC(C)C(O)c1cccc2[nH]c(Cn3cccc(CC(=O)[C@@H](N)CC/C=C/C(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C27H35N5O4/c1-17(2)26(35)19-10-7-12-21-25(19)30-23(29-21)16-32-14-8-9-18(27(32)36)15-22(33)20(28)11-5-6-13-24(34)31(3)4/h6-10,12-14,17,20,26,35H,5,11,15-16,28H2,1-4H3,(H,29,30)/b13-6+/t20-,26?/m0/s1
InChIKeyATXUWGUAKQHAEK-DLQNZTSOSA-N
MW493.61 g/mol
LogP2.33
Rot. Bonds11

About (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide

(E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide (PubChem CID 161068145) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide.

Molecular Properties

Compound Name(E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide
PubChem CID161068145
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name(E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide
SMILESCC(C)C(O)c1cccc2[nH]c(Cn3cccc(CC(=O)[C@@H](N)CC/C=C/C(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C27H35N5O4/c1-17(2)26(35)19-10-7-12-21-25(19)30-23(29-21)16-32-14-8-9-18(27(32)36)15-22(33)20(28)11-5-6-13-24(34)31(3)4/h6-10,12-14,17,20,26,35H,5,11,15-16,28H2,1-4H3,(H,29,30)/b13-6+/t20-,26?/m0/s1
InChIKeyATXUWGUAKQHAEK-DLQNZTSOSA-N
XLogP2.33
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide?
The IUPAC name of (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide (CID 161068145) is (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide.
What is the SMILES notation for (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide?
The canonical SMILES for (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide is CC(C)C(O)c1cccc2[nH]c(Cn3cccc(CC(=O)[C@@H](N)CC/C=C/C(=O)N(C)C)c3=O)nc12.
What is the InChIKey of (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide?
The InChIKey is ATXUWGUAKQHAEK-DLQNZTSOSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-17(2)26(35)19-10-7-12-21-25(19)30-23(29-21)16-32-14-8-9-18(27(32)36)15-22(33)20(28)11-5-6-13-24(34)31(3)4/h6-10,12-14,17,20,26,35H,5,11,15-16,28H2,1-4H3,(H,29,30)/b13-6+/t20-,26?/m0/s1.
What are the key properties of (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide?
(E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide has a molecular weight of 493.61 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-amino-8-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-7-oxooct-2-enamide is sourced from PubChem (CID 161068145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).