(4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide

C25H35N5O5 — CID 151499099

About (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide

(4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide (PubChem CID 151499099) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide
• PubChem CID: 151499099
• Molecular Formula: C25H35N5O5
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.26
• IUPAC Name: (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide
• SMILES: CCCc1ccc2nc(NC(=O)CCNC(=O)/C=C/NC(=O)[C@@H]3OC(C)(C)OCC3(C)C)[nH]c2c1
• InChI: InChI=1S/C25H35N5O5/c1-6-7-16-8-9-17-18(14-16)29-23(28-17)30-20(32)11-12-26-19(31)10-13-27-22(33)21-24(2,3)15-34-25(4,5)35-21/h8-10,13-14,21H,6-7,11-12,15H2,1-5H3,(H,26,31)(H,27,33)(H2,28,29,30,32)/b13-10+/t21-/m0/s1
• InChIKey: PQAOJFJGPCCBIE-BGVYSJOJSA-N
• XLogP: 2.77
• TPSA: 134.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide?

The IUPAC name of (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide (CID 151499099) is (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide.

What is the SMILES notation for (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide?

The canonical SMILES for (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide is CCCc1ccc2nc(NC(=O)CCNC(=O)/C=C/NC(=O)[C@@H]3OC(C)(C)OCC3(C)C)[nH]c2c1.

What is the InChIKey of (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide?

The InChIKey is PQAOJFJGPCCBIE-BGVYSJOJSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-6-7-16-8-9-17-18(14-16)29-23(28-17)30-20(32)11-12-26-19(31)10-13-27-22(33)21-24(2,3)15-34-25(4,5)35-21/h8-10,13-14,21H,6-7,11-12,15H2,1-5H3,(H,26,31)(H,27,33)(H2,28,29,30,32)/b13-10+/t21-/m0/s1.

What are the key properties of (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide?

(4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2,2,5,5-tetramethyl-N-[(E)-3-oxo-3-[[3-oxo-3-[(6-propyl-1H-benzimidazol-2-yl)amino]propyl]amino]prop-1-enyl]-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 151499099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).